2-(2,2-dimethylpropanamido)-4-methoxybenzene-1-sulfonyl chloride

• ChemBase ID: 244631
• Molecular Formular: C12H16ClNO4S
• Molecular Mass: 305.77774
• Monoisotopic Mass: 305.04885668
• SMILES: S(=O)(=O)(c1c(NC(=O)C(C)(C)C)cc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)NC(=O)C(C)(C)C)S(=O)(=O)Cl
• InChI: InChI=1S/C12H16ClNO4S/c1-12(2,3)11(15)14-9-7-8(18-4)5-6-10(9)19(13,16)17/h5-7H,1-4H3,(H,14,15)
• InChIKey: ZPANMRQWSLLKEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethylpropanamido)-4-methoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-(2,2-dimethylpropanamido)-4-methoxybenzenesulfonyl chloride
• Synonyms: 2-(2,2-dimethylpropanamido)-4-methoxybenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD22628559
• PubChem SID: 164300541
• PubChem CID: 71757553

CALCULATED PROPERTIES

• Acid pKa: 11.46921
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4491239
• LogD (pH = 7.4): 3.4490893
• Log P: 3.4491243
• Molar Refractivity: 75.2808 cm^3
• Polarizability: 29.369211 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.501

Product Information

• Purity: 95%