4-(13C)methanesulfonylbenzoic acid

• ChemBase ID: 136667
• Molecular Formular: C8H8O4S
• Molecular Mass: 201.20437484
• Monoisotopic Mass: 201.01768457
• SMILES: [13CH3]S(=O)(=O)c1ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)[13CH3]
• InChI: InChI=1S/C8H8O4S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/i1+1
• InChIKey: AJBWNNKDUMXZLM-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(^1^3C)methanesulfonylbenzoic acid
• IUPAC Traditional name: 4-(^1^3C)methanesulfonylbenzoic acid
• Synonyms: 4-(Methyl-13C-sulfonyl)benzoic acid

Database IDs

• MDL Number: MFCD20527191
• PubChem SID: 162230937
• PubChem CID: 71309971

CALCULATED PROPERTIES

• Acid pKa: 3.5495255
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4728765
• LogD (pH = 7.4): -2.8888578
• Log P: 0.47113726
• Molar Refractivity: 47.3178 cm^3
• Polarizability: 18.720823 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268-271 °C(lit.)
• Mass Shift: M+1

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 201.2 by atom % calculation
• Linear Formula: 13CH3SO2C6H4CO2H

DETAILS

Sigma Aldrich - 687685

包装
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