17-[(4-methylbenzenesulfonyl)oxy]heptadecanoic acid

• ChemBase ID: 91055
• Molecular Formular: C24H40O5S
• Molecular Mass: 440.6364
• Monoisotopic Mass: 440.25964538
• SMILES: O(S(=O)(=O)c1ccc(cc1)C)CCCCCCCCCCCCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCCCCCCCCCCCCOS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C24H40O5S/c1-22-17-19-23(20-18-22)30(27,28)29-21-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-24(25)26/h17-20H,2-16,21H2,1H3,(H,25,26)
• InChIKey: XJXKIEVCUXQWDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 17-[(4-methylbenzenesulfonyl)oxy]heptadecanoic acid
• IUPAC Traditional name: 17-[(4-methylbenzenesulfonyl)oxy]heptadecanoic acid
• Synonyms: 17-(4-Toluenesulphonyloxy)heptadecanoic acid

Database IDs

• CAS Number: 76298-42-5
• MDL Number: MFCD00082604
• PubChem SID: 162077759
• PubChem CID: 2737348

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 7.172779
• LogD (pH = 7.4): 5.413644
• Log P: 7.8285847
• Molar Refractivity: 121.556 cm^3
• Polarizability: 48.73396 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 79-81°C

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - OR6495

Radiopharmaceutical precursor