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

• ChemBase ID: 18964
• Molecular Formular: C11H15ClO3S
• Molecular Mass: 262.753
• Monoisotopic Mass: 262.04304302
• SMILES: S(=O)(=O)(c1cc(c(cc1C)OC)C(C)C)Cl
• Canonical SMILES: COc1cc(C)c(cc1C(C)C)S(=O)(=O)Cl
• InChI: InChI=1S/C11H15ClO3S/c1-7(2)9-6-11(16(12,13)14)8(3)5-10(9)15-4/h5-7H,1-4H3
• InChIKey: DIDRZYFYDMMUJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-methyl-5-(propan-2-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-isopropyl-4-methoxy-2-methylbenzenesulfonyl chloride
• Synonyms: 5-Isopropyl-4-methoxy-2-methyl-benzenesulfonyl chloride

Database IDs

• MDL Number: MFCD08445770
• PubChem SID: 160982271
• PubChem CID: 20108852

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.520308
• LogD (pH = 7.4): 3.520308
• Log P: 3.520308
• Molar Refractivity: 65.9474 cm^3
• Polarizability: 26.118681 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false