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4-sulfobenzene-1,2-dicarboxylic acid
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ChemBase ID:
111322
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Molecular Formular:
C8H6O7S
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Molecular Mass:
246.19404
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Monoisotopic Mass:
245.98342353
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SMILES and InChIs
SMILES:
OC(=O)c1ccc(cc1C(=O)O)S(=O)(=O)O
Canonical SMILES:
OC(=O)c1cc(ccc1C(=O)O)S(=O)(=O)O
InChI:
InChI=1S/C8H6O7S/c9-7(10)5-2-1-4(16(13,14)15)3-6(5)8(11)12/h1-3H,(H,9,10)(H,11,12)(H,13,14,15)
InChIKey:
WNKQDGLSQUASME-UHFFFAOYSA-N
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Cite this record
CBID:111322 http://www.chembase.cn/molecule-111322.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-sulfobenzene-1,2-dicarboxylic acid
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IUPAC Traditional name
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4-sulfobenzene-1,2-dicarboxylic acid
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Synonyms
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4-Sulfophthalic acid, tech.
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4-SULFOPHTHALIC ACID, 35% SOLUTION
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4-Sulfophthalic acid solution
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4-磺酸基邻苯二甲酸, tech.
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4-磺酰水杨酸 溶液
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CAS Number
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EC Number
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MDL Number
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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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-2.849525
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H Acceptors
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7
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H Donor
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3
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LogD (pH = 5.5)
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-4.952785
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LogD (pH = 7.4)
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-7.453083
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Log P
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0.46931836
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Molar Refractivity
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51.1929 cm3
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Polarizability
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19.947376 Å3
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Polar Surface Area
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128.97 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
MP Biomedicals
Sigma Aldrich
Sigma Aldrich -
283266
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Other Notes major contaminant is 3-sulfophthalic acid Packaging 500 mL in glass bottle |
PATENTS
PATENTS
PubChem Patent
Google Patent