4-(3-chloropropyl)benzene-1-sulfonyl chloride

• ChemBase ID: 267641
• Molecular Formular: C9H10Cl2O2S
• Molecular Mass: 253.1455
• Monoisotopic Mass: 251.97785592
• SMILES: S(=O)(=O)(c1ccc(cc1)CCCCl)Cl
• Canonical SMILES: ClCCCc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C9H10Cl2O2S/c10-7-1-2-8-3-5-9(6-4-8)14(11,12)13/h3-6H,1-2,7H2
• InChIKey: YKDXVAJHIMABPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloropropyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(3-chloropropyl)benzenesulfonyl chloride
• Synonyms: 4-(3-chloropropyl)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD10034229
• PubChem SID: 164323551
• PubChem CID: 12256594

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2400208
• LogD (pH = 7.4): 3.2400208
• Log P: 3.2400208
• Molar Refractivity: 59.4751 cm^3
• Polarizability: 23.696747 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.44

Product Information

• Purity: 95%