2-methoxy-5-(propan-2-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 309418
• Molecular Formular: C10H13ClO3S
• Molecular Mass: 248.72642
• Monoisotopic Mass: 248.02739296
• SMILES: S(=O)(=O)(c1cc(ccc1OC)C(C)C)Cl
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)Cl)C(C)C
• InChI: InChI=1S/C10H13ClO3S/c1-7(2)8-4-5-9(14-3)10(6-8)15(11,12)13/h4-7H,1-3H3
• InChIKey: MSLSAAVSJMRGIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-(propan-2-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-isopropyl-2-methoxybenzenesulfonyl chloride
• Synonyms: 5-isopropyl-2-methoxybenzenesulfonyl chloride

Database IDs

• CAS Number: 88059-65-8
• MDL Number: MFCD07789059

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: 24.363367 Å^3
• Polar Surface Area: 43.37 Å^2