3-(propan-2-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 279352
• Molecular Formular: C9H11ClO2S
• Molecular Mass: 218.70044
• Monoisotopic Mass: 218.01682827
• SMILES: S(=O)(=O)(c1cc(C(C)C)ccc1)Cl
• Canonical SMILES: CC(c1cccc(c1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C9H11ClO2S/c1-7(2)8-4-3-5-9(6-8)13(10,11)12/h3-7H,1-2H3
• InChIKey: ZFVRVVPYKFLHAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-isopropylbenzenesulfonyl chloride
• Synonyms: 3-(propan-2-yl)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD09730000
• PubChem SID: 164335262
• PubChem CID: 14574349

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.164558
• LogD (pH = 7.4): 3.164558
• Log P: 3.164558
• Molar Refractivity: 54.443 cm^3
• Polarizability: 21.815125 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.597

Product Information

• Purity: 95%