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disodium 4,5-dihydroxybenzene-1,3-disulfonate
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ChemBase ID:
104925
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Molecular Formular:
C6H4Na2O8S2
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Molecular Mass:
314.2007
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Monoisotopic Mass:
313.91429765
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SMILES and InChIs
SMILES:
[Na+].[Na+].Oc1cc(cc(c1O)S(=O)(=O)[O-])S(=O)(=O)[O-]
Canonical SMILES:
Oc1cc(cc(c1O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChI:
InChI=1S/C6H6O8S2.2Na/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14;;/h1-2,7-8H,(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2
InChIKey:
ISWQCIVKKSOKNN-UHFFFAOYSA-L
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Cite this record
CBID:104925 http://www.chembase.cn/molecule-104925.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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disodium 4,5-dihydroxybenzene-1,3-disulfonate
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IUPAC Traditional name
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dipotassium 4,5-dihydroxybenzene-1,3-disulfonate
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disodium 4,5-dihydroxybenzene-1,3-disulfonate
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Synonyms
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Catechol 3,5-disulfonic acid disodium salt monohydrate
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Sodium 1,2-dihydroxybenzene-3,5-disulfonate monohydrate
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1,2-Dihydroxybenzene-3,5-disulfonic acid disodium salt monohydrate
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Tiron
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4,5-DIHYDROXY-1,3-BENZENEDISULFONIC ACID DISODIUM SALT MONOHYDRATE
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1,2-DIHYDROXYBENZENE-3,5-DISULFONIC ACID DISODIUM SALT
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4,5-Dihydroxy-1,3-benzenedisulfonic acid disodium salt
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Pyrocatechol-3,5-disulfonic acid disodium salt
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Tiron
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1,2-二羟基苯-3,5-二磺酸二钠盐一水合物
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4,5-二羟基-1,3-苯二磺酸 二钠盐
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邻苯二酚-3,5-二磺酸 二钠盐
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钛试剂
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CAS Number
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EC Number
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MDL Number
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Beilstein Number
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Merck Index
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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-3.4646583
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H Acceptors
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8
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H Donor
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2
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LogD (pH = 5.5)
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-4.375165
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LogD (pH = 7.4)
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-4.397831
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Log P
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0.3779286
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Molar Refractivity
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49.0214 cm3
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Polarizability
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21.013145 Å3
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Polar Surface Area
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154.86 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
MP Biomedicals
PATENTS
PATENTS
PubChem Patent
Google Patent