4-(3-methylbutoxy)benzene-1-sulfonyl chloride

• ChemBase ID: 258457
• Molecular Formular: C11H15ClO3S
• Molecular Mass: 262.753
• Monoisotopic Mass: 262.04304302
• SMILES: S(=O)(=O)(c1ccc(cc1)OCCC(C)C)Cl
• Canonical SMILES: CC(CCOc1ccc(cc1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C11H15ClO3S/c1-9(2)7-8-15-10-3-5-11(6-4-10)16(12,13)14/h3-6,9H,7-8H2,1-2H3
• InChIKey: QZMKMIOBMCHVJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylbutoxy)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(3-methylbutoxy)benzenesulfonyl chloride
• Synonyms: 4-(3-methylbutoxy)benzenesulfonyl chloride

Database IDs

• MDL Number: MFCD09806921
• PubChem SID: 164314367
• PubChem CID: 18324001

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3727956
• LogD (pH = 7.4): 3.3727956
• Log P: 3.3727956
• Molar Refractivity: 65.1376 cm^3
• Polarizability: 26.26534 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.075

Product Information

• Purity: 95%