2-formylphenyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 34781
• Molecular Formular: C14H12O4S
• Molecular Mass: 276.30768
• Monoisotopic Mass: 276.04562986
• SMILES: S(=O)(=O)(Oc1c(C=O)cccc1)c1ccc(cc1)C
• Canonical SMILES: O=Cc1ccccc1OS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C14H12O4S/c1-11-6-8-13(9-7-11)19(16,17)18-14-5-3-2-4-12(14)10-15/h2-10H,1H3
• InChIKey: IPWGJYLXLDJKOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-formylphenyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2-formylphenyl 4-methylbenzenesulfonate
• Synonyms: 2-Formylphenyl 4-methylbenzenesulfonate

Database IDs

• MDL Number: MFCD00431696
• PubChem SID: 160998088
• PubChem CID: 3921992

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4159954
• LogD (pH = 7.4): 3.4159954
• Log P: 3.4159954
• Molar Refractivity: 72.5656 cm^3
• Polarizability: 28.391197 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false