4-(2-methylpropyl)benzene-1-sulfonyl chloride

• ChemBase ID: 25784
• Molecular Formular: C10H13ClO2S
• Molecular Mass: 232.72702
• Monoisotopic Mass: 232.03247834
• SMILES: S(=O)(=O)(c1ccc(cc1)CC(C)C)Cl
• Canonical SMILES: CC(Cc1ccc(cc1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C10H13ClO2S/c1-8(2)7-9-3-5-10(6-4-9)14(11,12)13/h3-6,8H,7H2,1-2H3
• InChIKey: FNONSGOSEKJJGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylpropyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(2-methylpropyl)benzenesulfonyl chloride
• Synonyms: 4-Isobutylbenzenesulfonyl chloride

Database IDs

• CAS Number: 339370-45-5
• MDL Number: MFCD04969631
• PubChem SID: 160989091
• PubChem CID: 14574359

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6091266
• LogD (pH = 7.4): 3.6091266
• Log P: 3.6091266
• Molar Refractivity: 59.044 cm^3
• Polarizability: 23.648851 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 24 - 26°C
• Hydrophobicity(logP): 2.126

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%