4-(5-chloro-3-methoxy-1H-1,2,4-triazol-1-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 241351
• Molecular Formular: C9H7Cl2N3O3S
• Molecular Mass: 308.14118
• Monoisotopic Mass: 306.95851746
• SMILES: n1c(n(nc1OC)c1ccc(S(=O)(=O)Cl)cc1)Cl
• Canonical SMILES: COc1nn(c(n1)Cl)c1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C9H7Cl2N3O3S/c1-17-9-12-8(10)14(13-9)6-2-4-7(5-3-6)18(11,15)16/h2-5H,1H3
• InChIKey: ZCDLMKLKPXBVKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-3-methoxy-1H-1,2,4-triazol-1-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(5-chloro-3-methoxy-1,2,4-triazol-1-yl)benzenesulfonyl chloride
• Synonyms: 4-(5-chloro-3-methoxy-1H-1,2,4-triazol-1-yl)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD22578471
• PubChem SID: 164297261
• PubChem CID: 71756767

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7539768
• LogD (pH = 7.4): 2.7539768
• Log P: 2.7539768
• Molar Refractivity: 69.2231 cm^3
• Polarizability: 27.243336 Å^3
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.676

Product Information

• Purity: 95%