3-tert-butylbenzene-1-sulfonyl chloride

• ChemBase ID: 90465
• Molecular Formular: C10H13ClO2S
• Molecular Mass: 232.72702
• Monoisotopic Mass: 232.03247834
• SMILES: S(=O)(=O)(c1cc(ccc1)C(C)(C)C)Cl
• Canonical SMILES: CC(c1cccc(c1)S(=O)(=O)Cl)(C)C
• InChI: InChI=1S/C10H13ClO2S/c1-10(2,3)8-5-4-6-9(7-8)14(11,12)13/h4-7H,1-3H3
• InChIKey: WZQSQOIYTVCFMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-tert-butylbenzenesulfonyl chloride
• Synonyms: 3-(tert-Butyl)benzenesulphonyl chloride; 3-(tert-Butyl)benzene-1-sulfonyl chloride

Database IDs

• CAS Number: 2905-26-2
• MDL Number: MFCD03789234
• PubChem SID: 162077271
• PubChem CID: 2757247

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: 23.647516 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 93-94°C/0.8mm

Safety Information

• Storage Warning: Corrosive/Store under Argon

Product Information

• Purity: 98%