(1,2,3,4,5,6-13C6)benzene-1-sulfonamide

• ChemBase ID: 136262
• Molecular Formular: C6H7NO2S
• Molecular Mass: 163.14620903
• Monoisotopic Mass: 163.0398785
• SMILES: [13cH]1[13cH][13cH][13c]([13cH][13cH]1)S(=O)(=O)N
• Canonical SMILES: NS(=O)(=O)[13c]1[13cH][13cH][13cH][13cH][13cH]1
• InChI: InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: KHBQMWCZKVMBLN-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,4,5,6-^1^3C₆)benzene-1-sulfonamide
• IUPAC Traditional name: (1,2,3,4,5,6-^1^3C₆)benzenesulfonamide
• Synonyms: Benzenesulfonamide-13C6; 苯磺酰胺-13C6

Database IDs

• CAS Number: 1202865-50-6
• MDL Number: MFCD15144876
• PubChem SID: 162230533
• PubChem CID: 66995672

CALCULATED PROPERTIES

• Acid pKa: 10.237508
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5792695
• LogD (pH = 7.4): 0.57871765
• Log P: 0.57927656
• Molar Refractivity: 38.2159 cm^3
• Polarizability: 15.622481 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-152 °C(lit.)
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 163.09 by atom % calculation
• Linear Formula: 13C6H5SO2NH2

DETAILS

Sigma Aldrich - 719285

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.