3-sulfanylpropane-1-sulfonic acid

• ChemBase ID: 125390
• Molecular Formular: C3H8O3S2
• Molecular Mass: 156.22382
• Monoisotopic Mass: 155.99148612
• SMILES: O=S(=O)(O)CCCS
• Canonical SMILES: SCCCS(=O)(=O)O
• InChI: InChI=1S/C3H8O3S2/c4-8(5,6)3-1-2-7/h7H,1-3H2,(H,4,5,6)
• InChIKey: OBDVFOBWBHMJDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-sulfanylpropane-1-sulfonic acid
• IUPAC Traditional name: 3-sulfanylpropane-1-sulfonic acid
• Synonyms: 3-Mercaptopropanesulphonic acid; 3-Mercapto-1-propanesulfonic acid

Database IDs

• CAS Number: 49594-30-1
• PubChem SID: 162219740
• PubChem CID: 87206
• Chemspider ID: 78667
• Wikipedia Title: 3-Mercapto-1-propanesulfonic_acid

CALCULATED PROPERTIES

• Acid pKa: -0.9742382
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5633297
• LogD (pH = 7.4): -2.5639994
• Log P: -0.18695723
• Molar Refractivity: 33.8416 cm^3
• Polarizability: 14.056255 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true