3,5-dichloro-4-(2-chloro-4-nitrophenoxy)benzene-1-sulfonyl chloride

• ChemBase ID: 78856
• Molecular Formular: C12H5Cl4NO5S
• Molecular Mass: 417.0488
• Monoisotopic Mass: 414.86425399
• SMILES: S(=O)(=O)(c1cc(c(c(c1)Cl)Oc1c(cc(cc1)[N+](=O)[O-])Cl)Cl)Cl
• Canonical SMILES: Clc1cc(ccc1Oc1c(Cl)cc(cc1Cl)S(=O)(=O)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C12H5Cl4NO5S/c13-8-3-6(17(18)19)1-2-11(8)22-12-9(14)4-7(5-10(12)15)23(16,20)21/h1-5H
• InChIKey: YNPAAILIMIGQIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-4-(2-chloro-4-nitrophenoxy)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3,5-dichloro-4-(2-chloro-4-nitrophenoxy)benzenesulfonyl chloride
• Synonyms: 3,5-dichloro-4-(2-chloro-4-nitrophenoxy)benzene-1-sulphonyl chloride; 3,5-dichloro-4-(2-chloro-4-nitrophenoxy)benzene-1-sulfonyl chloride

Database IDs

• CAS Number: 175135-06-5
• MDL Number: MFCD00052029
• PubChem SID: 162043619
• PubChem CID: 2774361

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.171954
• LogD (pH = 7.4): 5.171954
• Log P: 5.171954
• Molar Refractivity: 88.2321 cm^3
• Polarizability: 34.641087 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%