sodium 2-(benzoylsulfanyl)(2H4)ethane-1-sulfonate

• ChemBase ID: 177807
• Molecular Formular: C9H9NaO4S2
• Molecular Mass: 268.28513
• Monoisotopic Mass: 267.98399505
• SMILES: c1cccc(c1)C(=O)SCCS(=O)(=O)[O-].[Na+]
• Canonical SMILES: O=C(c1ccccc1)SCCS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C9H10O4S2.Na/c10-9(8-4-2-1-3-5-8)14-6-7-15(11,12)13;/h1-5H,6-7H2,(H,11,12,13);/q;+1/p-1
• InChIKey: MQRJYFYHAKNZHS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(benzoylsulfanyl)(^2H₄)ethane-1-sulfonate
• IUPAC Traditional name: sodium 2-(benzoylsulfanyl)(^2H₄)ethanesulfonate
• Synonyms: Benzenecarbothioic Acid S-(2-Sulfoethyl) Ester Sodium Salt; Sodium Benzoylthioethanesulfonate-d4

Database IDs

• CAS Number: 1189657-00-8
• PubChem SID: 164233717
• PubChem CID: 45040407

CALCULATED PROPERTIES

• Acid pKa: -1.239785
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8844225
• LogD (pH = 7.4): -0.884441
• Log P: 1.4919575
• Molar Refractivity: 58.1468 cm^3
• Polarizability: 23.572697 Å^3
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid