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

• ChemBase ID: 157469
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 178.16084903
• Monoisotopic Mass: 178.05077753
• SMILES: [13cH]1[13cH][13c]([13cH][13cH][13c]1N)S(=O)(=O)N
• Canonical SMILES: N[13c]1[13cH][13cH][13c]([13cH][13cH]1)S(=O)(=O)N
• InChI: InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: FDDDEECHVMSUSB-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino(1,2,3,4,5,6-^1^3C₆)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino(1,2,3,4,5,6-^1^3C₆)benzenesulfonamide
• Synonyms: p-Aminobenzene-13C6-sulfonamide; Sulfanilamide-13C6; 对氨基苯-13C6-磺酰胺; 磺胺-13C6

Database IDs

• CAS Number: 1196157-89-7
• MDL Number: MFCD16652574
• PubChem SID: 162251606
• PubChem CID: 71312511

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 10.990055
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2499021
• LogD (pH = 7.4): -0.2497514
• Log P: -0.24964938
• Molar Refractivity: 42.9163 cm^3
• Polarizability: 16.782362 Å^3
• Polar Surface Area: 86.18 Å^2

PROPERTIES

Physical Property

• Mass Shift: M+6

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): 13C6H8N2O2S

DETAILS

Sigma Aldrich - 32516

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC