3-hydroxypropane-1-sulfonyl chloride

• ChemBase ID: 237043
• Molecular Formular: C3H7ClO3S
• Molecular Mass: 158.60388
• Monoisotopic Mass: 157.98044276
• SMILES: S(=O)(=O)(Cl)CCCO
• Canonical SMILES: OCCCS(=O)(=O)Cl
• InChI: InChI=1S/C3H7ClO3S/c4-8(6,7)3-1-2-5/h5H,1-3H2
• InChIKey: MDDKDAIOQJXMHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxypropane-1-sulfonyl chloride
• IUPAC Traditional name: 3-hydroxypropane-1-sulfonyl chloride
• Synonyms: 3-hydroxypropane-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD19200281
• PubChem SID: 164292953
• PubChem CID: 20063157

CALCULATED PROPERTIES

• Acid pKa: 15.927856
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6729303
• LogD (pH = 7.4): -0.6729303
• Log P: -0.6729303
• Molar Refractivity: 31.3847 cm^3
• Polarizability: 13.165932 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.492

Product Information

• Purity: 95%