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

• ChemBase ID: 309604
• Molecular Formular: C10H13ClO3S
• Molecular Mass: 248.72642
• Monoisotopic Mass: 248.02739296
• SMILES: S(=O)(=O)(c1cc(c(cc1)OC)C(C)C)Cl
• Canonical SMILES: COc1ccc(cc1C(C)C)S(=O)(=O)Cl
• InChI: InChI=1S/C10H13ClO3S/c1-7(2)9-6-8(15(11,12)13)4-5-10(9)14-3/h4-7H,1-3H3
• InChIKey: VKOMAPGWMCUJAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(propan-2-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-isopropyl-4-methoxybenzenesulfonyl chloride
• Synonyms: 3-isopropyl-4-methoxybenzenesulfonyl chloride

Database IDs

• MDL Number: MFCD11133929

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0068867
• LogD (pH = 7.4): 3.0068867
• Log P: 3.0068867
• Molar Refractivity: 60.9062 cm^3
• Polarizability: 24.361115 Å^3
• Polar Surface Area: 43.37 Å^2