4-{2-[(5-chloro-2-methoxyphenyl)formamido]ethyl}benzene-1-sulfonyl chloride

• ChemBase ID: 242875
• Molecular Formular: C16H15Cl2NO4S
• Molecular Mass: 388.2656
• Monoisotopic Mass: 387.00988433
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)c1c(ccc(c1)Cl)OC)Cl
• Canonical SMILES: COc1ccc(cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C16H15Cl2NO4S/c1-23-15-7-4-12(17)10-14(15)16(20)19-9-8-11-2-5-13(6-3-11)24(18,21)22/h2-7,10H,8-9H2,1H3,(H,19,20)
• InChIKey: ISEOIHWYBXTSTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(5-chloro-2-methoxyphenyl)formamido]ethyl}benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-{2-[(5-chloro-2-methoxyphenyl)formamido]ethyl}benzenesulfonyl chloride
• Synonyms: 4-{2-[(5-chloro-2-methoxyphenyl)formamido]ethyl}benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD02693296
• PubChem SID: 164298785
• PubChem CID: 4454576

CALCULATED PROPERTIES

• Acid pKa: 13.717768
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.453373
• LogD (pH = 7.4): 3.4533727
• Log P: 3.453373
• Molar Refractivity: 94.8629 cm^3
• Polarizability: 36.944767 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.967

Product Information

• Purity: 95%