5-tert-butyl-2-methoxybenzene-1-sulfonyl chloride

• ChemBase ID: 19216
• Molecular Formular: C11H15ClO3S
• Molecular Mass: 262.753
• Monoisotopic Mass: 262.04304302
• SMILES: S(=O)(=O)(c1cc(C(C)(C)C)ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)Cl)C(C)(C)C
• InChI: InChI=1S/C11H15ClO3S/c1-11(2,3)8-5-6-9(15-4)10(7-8)16(12,13)14/h5-7H,1-4H3
• InChIKey: MMKJABSTFRSIQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-2-methoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-tert-butyl-2-methoxybenzenesulfonyl chloride
• Synonyms: 5-tert-butyl-2-methoxybenzenesulfonyl chloride; 5-tert-Butyl-2-methoxy-benzenesulfonyl chloride

Database IDs

• CAS Number: 88041-83-2
• MDL Number: MFCD08457535
• PubChem SID: 160982523
• PubChem CID: 13210231

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: 26.192568 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