3-tert-butyl-4-methoxybenzene-1-sulfonyl chloride

• ChemBase ID: 18962
• Molecular Formular: C11H15ClO3S
• Molecular Mass: 262.753
• Monoisotopic Mass: 262.04304302
• SMILES: S(=O)(=O)(c1cc(C(C)(C)C)c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1C(C)(C)C)S(=O)(=O)Cl
• InChI: InChI=1S/C11H15ClO3S/c1-11(2,3)9-7-8(16(12,13)14)5-6-10(9)15-4/h5-7H,1-4H3
• InChIKey: LJTKLMIMDSOBTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-4-methoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-tert-butyl-4-methoxybenzenesulfonyl chloride
• Synonyms: 3-tert-Butyl-4-methoxy-benzenesulfonyl chloride

Database IDs

• CAS Number: 69129-42-6
• MDL Number: MFCD08445699
• PubChem SID: 160982269
• PubChem CID: 11065263

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3069339
• LogD (pH = 7.4): 3.3069339
• Log P: 3.3069339
• Molar Refractivity: 65.3813 cm^3
• Polarizability: 26.190315 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