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disodium 2-chloro-5-(4-chloro-3-sulfonatobenzenesulfonyl)benzene-1-sulfonate
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ChemBase ID:
143493
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Molecular Formular:
C12H6Cl2Na2O8S3
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Molecular Mass:
491.25178
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Monoisotopic Mass:
489.83972407
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SMILES and InChIs
SMILES:
c1cc(c(cc1S(=O)(=O)c1ccc(c(c1)S(=O)(=O)[O-])Cl)S(=O)(=O)[O-])Cl.[Na+].[Na+]
Canonical SMILES:
Clc1ccc(cc1S(=O)(=O)[O-])S(=O)(=O)c1ccc(c(c1)S(=O)(=O)[O-])Cl.[Na+].[Na+]
InChI:
InChI=1S/C12H8Cl2O8S3.2Na/c13-9-3-1-7(5-11(9)24(17,18)19)23(15,16)8-2-4-10(14)12(6-8)25(20,21)22;;/h1-6H,(H,17,18,19)(H,20,21,22);;/q;2*+1/p-2
InChIKey:
KKEBUZUONXHUNE-UHFFFAOYSA-L
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Cite this record
CBID:143493 http://www.chembase.cn/molecule-143493.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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disodium 2-chloro-5-(4-chloro-3-sulfonatobenzenesulfonyl)benzene-1-sulfonate
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IUPAC Traditional name
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disodium 2-chloro-5-(4-chloro-3-sulfonatobenzenesulfonyl)benzenesulfonate
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Synonyms
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Disodium 4,4′-dichloro-3,3′-sulfodiphenyl sulfone
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Disodium bis(4-chloro-3-sulfophenyl)sulfone
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CAS 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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-3.6818805
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H Acceptors
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8
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H Donor
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0
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LogD (pH = 5.5)
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-2.254814
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LogD (pH = 7.4)
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-2.2548144
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Log P
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2.4979832
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Molar Refractivity
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88.2014 cm3
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Polarizability
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37.569427 Å3
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Polar Surface Area
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148.54 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent