2-tert-butylbenzene-1-sulfonyl chloride

• ChemBase ID: 283088
• Molecular Formular: C10H13ClO2S
• Molecular Mass: 232.72702
• Monoisotopic Mass: 232.03247834
• SMILES: S(=O)(=O)(c1c(C(C)(C)C)cccc1)Cl
• Canonical SMILES: CC(c1ccccc1S(=O)(=O)Cl)(C)C
• InChI: InChI=1S/C10H13ClO2S/c1-10(2,3)8-6-4-5-7-9(8)14(11,12)13/h4-7H,1-3H3
• InChIKey: ICXIVBYQRNOIJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-tert-butylbenzenesulfonyl chloride
• Synonyms: 2-tert-butylbenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD11650640
• PubChem SID: 180668619
• PubChem CID: 12247160

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.464605
• LogD (pH = 7.4): 3.464605
• Log P: 3.464605
• Molar Refractivity: 58.9181 cm^3
• Polarizability: 23.649214 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 1.996

Product Information

• Purity: 95%