4-formyl-2-methoxyphenyl 4-chloro-3-nitrobenzene-1-sulfonate

• ChemBase ID: 229012
• Molecular Formular: C14H10ClNO7S
• Molecular Mass: 371.7497
• Monoisotopic Mass: 370.98665035
• SMILES: S(=O)(=O)(Oc1c(cc(C=O)cc1)OC)c1cc([N+](=O)[O-])c(cc1)Cl
• Canonical SMILES: O=Cc1ccc(c(c1)OC)OS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C14H10ClNO7S/c1-22-14-6-9(8-17)2-5-13(14)23-24(20,21)10-3-4-11(15)12(7-10)16(18)19/h2-8H,1H3
• InChIKey: IOQRQPPHPBAQKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formyl-2-methoxyphenyl 4-chloro-3-nitrobenzene-1-sulfonate
• IUPAC Traditional name: 4-formyl-2-methoxyphenyl 4-chloro-3-nitrobenzenesulfonate
• Synonyms: 4-Chloro-3-nitro-benzenesulfonic acid 4-formyl-2-methoxy-phenyl ester

Database IDs

• MDL Number: MFCD03150431
• PubChem SID: 164284922
• PubChem CID: 2338316

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.2889316
• LogD (pH = 7.4): 3.2889316
• Log P: 3.2889316
• Molar Refractivity: 86.1171 cm^3
• Polarizability: 33.14924 Å^3
• Polar Surface Area: 115.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.836

Product Information

• Purity: 95%