4-(2-chloro-6-nitrophenoxy)benzene-1-sulfonyl chloride

• ChemBase ID: 78791
• Molecular Formular: C12H7Cl2NO5S
• Molecular Mass: 348.15868
• Monoisotopic Mass: 346.94219869
• SMILES: S(=O)(=O)(c1ccc(cc1)Oc1c(cccc1Cl)[N+](=O)[O-])Cl
• Canonical SMILES: Clc1cccc(c1Oc1ccc(cc1)S(=O)(=O)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C12H7Cl2NO5S/c13-10-2-1-3-11(15(16)17)12(10)20-8-4-6-9(7-5-8)21(14,18)19/h1-7H
• InChIKey: CRTUVOFOPIFTQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloro-6-nitrophenoxy)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(2-chloro-6-nitrophenoxy)benzenesulfonyl chloride
• Synonyms: 4-(2-chloro-6-nitrophenoxy)benzene-1-sulphonyl chloride; 4-(2-chloro-6-nitrophenoxy)benzene-1-sulfonyl chloride

Database IDs

• CAS Number: 175135-00-9
• MDL Number: MFCD00052679
• PubChem SID: 162043554
• PubChem CID: 2774276

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9638648
• LogD (pH = 7.4): 3.9638648
• Log P: 3.9638648
• Molar Refractivity: 78.6225 cm^3
• Polarizability: 30.65428 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%