disodium 2-chloro-5-(4-chloro-3-sulfonatobenzenesulfonyl)benzene-1-sulfonate

• ChemBase ID: 143493
• Molecular Formular: C12H6Cl2Na2O8S3
• Molecular Mass: 491.25178
• Monoisotopic Mass: 489.83972407
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-chloro-5-(4-chloro-3-sulfonatobenzenesulfonyl)benzene-1-sulfonate
• IUPAC Traditional name: disodium 2-chloro-5-(4-chloro-3-sulfonatobenzenesulfonyl)benzenesulfonate
• Synonyms: Disodium 4,4′-dichloro-3,3′-sulfodiphenyl sulfone; Disodium bis(4-chloro-3-sulfophenyl)sulfone

Database IDs

• CAS Number: 51698-33-0
• MDL Number: MFCD13194854
• PubChem SID: 162237712
• PubChem CID: 12589443

CALCULATED PROPERTIES

• Acid pKa: -3.6818805
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -2.254814
• LogD (pH = 7.4): -2.2548144
• Log P: 2.4979832
• Molar Refractivity: 88.2014 cm^3
• Polarizability: 37.569427 Å^3
• Polar Surface Area: 148.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H6Cl2Na2O8S3

DETAILS

Sigma Aldrich - 730882

Packaging
5 g in glass bottle