4-sulfanylbutane-1-sulfonic acid

• ChemBase ID: 180155
• Molecular Formular: C4H10O3S2
• Molecular Mass: 170.2504
• Monoisotopic Mass: 170.00713618
• SMILES: S(=O)(=O)(O)CCCCS
• Canonical SMILES: SCCCCS(=O)(=O)O
• InChI: InChI=1S/C4H10O3S2/c5-9(6,7)4-2-1-3-8/h8H,1-4H2,(H,5,6,7)
• InChIKey: ISOQNEPBGIJCLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-sulfanylbutane-1-sulfonic acid
• IUPAC Traditional name: 4-sulfanylbutane-1-sulfonic acid
• Synonyms: 4-Mercaptobutane-1-sulphonic acid

Database IDs

• CAS Number: 24687-42-1
• PubChem SID: 164236065
• PubChem CID: 90584

CALCULATED PROPERTIES

• Acid pKa: -0.8310376
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0459533
• LogD (pH = 7.4): -2.04663
• Log P: 0.33040544
• Molar Refractivity: 38.4862 cm^3
• Polarizability: 15.871077 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true