(4-tert-butylphenyl)methanesulfonyl chloride

• ChemBase ID: 101731
• Molecular Formular: C11H15ClO2S
• Molecular Mass: 246.7536
• Monoisotopic Mass: 246.0481284
• SMILES: S(=O)(=O)(Cc1ccc(C(C)(C)C)cc1)Cl
• Canonical SMILES: CC(c1ccc(cc1)CS(=O)(=O)Cl)(C)C
• InChI: InChI=1S/C11H15ClO2S/c1-11(2,3)10-6-4-9(5-7-10)8-15(12,13)14/h4-7H,8H2,1-3H3
• InChIKey: NEJDUPGGBSPJLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-tert-butylphenyl)methanesulfonyl chloride
• IUPAC Traditional name: (4-tert-butylphenyl)methanesulfonyl chloride
• Synonyms: [4-(tert-butyl)phenyl]methanesulfonyl chloride

Database IDs

• CAS Number: 519056-61-2
• MDL Number: MFCD04115413
• PubChem SID: 162088403
• PubChem CID: 2794645

CALCULATED PROPERTIES

• Acid pKa: 19.230055
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2267413
• LogD (pH = 7.4): 3.2267413
• Log P: 3.2267413
• Molar Refractivity: 63.5055 cm^3
• Polarizability: 25.520979 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: TECH