pentane-3-sulfonyl chloride

• ChemBase ID: 272591
• Molecular Formular: C5H11ClO2S
• Molecular Mass: 170.65764
• Monoisotopic Mass: 170.01682827
• SMILES: S(=O)(=O)(Cl)C(CC)CC
• Canonical SMILES: CCC(S(=O)(=O)Cl)CC
• InChI: InChI=1S/C5H11ClO2S/c1-3-5(4-2)9(6,7)8/h5H,3-4H2,1-2H3
• InChIKey: CVTFMAWCVJKVHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentane-3-sulfonyl chloride
• IUPAC Traditional name: pentane-3-sulfonyl chloride
• Synonyms: pentane-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD16671804
• PubChem SID: 164328501
• PubChem CID: 20481917

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9278289
• LogD (pH = 7.4): 1.9278289
• Log P: 1.9278289
• Molar Refractivity: 38.5662 cm^3
• Polarizability: 16.082996 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.563

Product Information

• Purity: 95%