5-chloro-2-(ethanesulfonyl)benzaldehyde

• ChemBase ID: 242597
• Molecular Formular: C9H9ClO3S
• Molecular Mass: 232.68396
• Monoisotopic Mass: 231.99609283
• SMILES: S(=O)(=O)(c1c(cc(cc1)Cl)C=O)CC
• Canonical SMILES: O=Cc1cc(Cl)ccc1S(=O)(=O)CC
• InChI: InChI=1S/C9H9ClO3S/c1-2-14(12,13)9-4-3-8(10)5-7(9)6-11/h3-6H,2H2,1H3
• InChIKey: WZLFJNOVMKSUQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(ethanesulfonyl)benzaldehyde
• IUPAC Traditional name: 5-chloro-2-(ethanesulfonyl)benzaldehyde
• Synonyms: 5-chloro-2-(ethanesulfonyl)benzaldehyde

Database IDs

• MDL Number: MFCD16619553
• PubChem SID: 164298507
• PubChem CID: 71695356

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6390985
• LogD (pH = 7.4): 1.6390985
• Log P: 1.6390985
• Molar Refractivity: 56.116 cm^3
• Polarizability: 21.995892 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.722

Product Information

• Purity: 95%