2-[butyl(methyl)carbamoyl]benzene-1-sulfonyl chloride

• ChemBase ID: 272414
• Molecular Formular: C12H16ClNO3S
• Molecular Mass: 289.77834
• Monoisotopic Mass: 289.05394206
• SMILES: S(=O)(=O)(c1c(C(=O)N(CCCC)C)cccc1)Cl
• Canonical SMILES: CCCCN(C(=O)c1ccccc1S(=O)(=O)Cl)C
• InChI: InChI=1S/C12H16ClNO3S/c1-3-4-9-14(2)12(15)10-7-5-6-8-11(10)18(13,16)17/h5-8H,3-4,9H2,1-2H3
• InChIKey: NWQCKMOKXUESDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[butyl(methyl)carbamoyl]benzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-[butyl(methyl)carbamoyl]benzenesulfonyl chloride
• Synonyms: 2-[butyl(methyl)carbamoyl]benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD09804490
• PubChem SID: 164328324
• PubChem CID: 18072659

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5414402
• LogD (pH = 7.4): 2.5414402
• Log P: 2.5414402
• Molar Refractivity: 72.9976 cm^3
• Polarizability: 28.451725 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.222

Product Information

• Purity: 95%