2,2-dimethylpropyl 4-bromobenzene-1-sulfonate

• ChemBase ID: 291014
• Molecular Formular: C11H15BrO3S
• Molecular Mass: 307.204
• Monoisotopic Mass: 305.99252734
• SMILES: O=S(=O)(c1ccc(Br)cc1)OCC(C)(C)C
• Canonical SMILES: CC(COS(=O)(=O)c1ccc(cc1)Br)(C)C
• InChI: InChI=1S/C11H15BrO3S/c1-11(2,3)8-15-16(13,14)10-6-4-9(12)5-7-10/h4-7H,8H2,1-3H3
• InChIKey: PVJBARUAGAVJSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylpropyl 4-bromobenzene-1-sulfonate
• IUPAC Traditional name: 2,2-dimethylpropyl 4-bromobenzenesulfonate
• Synonyms: Neopentyl 4-bromobenzenesulfonate

Database IDs

• CAS Number: 14248-15-8
• PubChem SID: 180676545
• PubChem CID: 2802228

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9231699
• LogD (pH = 7.4): 3.9231699
• Log P: 3.9231699
• Molar Refractivity: 66.9279 cm^3
• Polarizability: 27.212582 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%