(13C)methyl 4-nitrobenzene-1-sulfonate

• ChemBase ID: 136158
• Molecular Formular: C7H7NO5S
• Molecular Mass: 218.19183484
• Monoisotopic Mass: 218.00784817
• SMILES: [13CH3]OS(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [13CH3]OS(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C7H7NO5S/c1-13-14(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3/i1+1
• InChIKey: RMNJNEUWTBBZPT-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^1^3C)methyl 4-nitrobenzene-1-sulfonate
• IUPAC Traditional name: (^1^3C)methyl 4-nitrobenzenesulfonate
• Synonyms: Methyl-13C,d3 nosylate (methyl 4-nitrobenzenesulfonate); 对硝基苯磺酸甲酯-13C,d3（4-硝基苯磺酸甲酯）

Database IDs

• MDL Number: MFCD12546014
• PubChem SID: 162230429
• PubChem CID: 71309630

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4720974
• LogD (pH = 7.4): 1.4720974
• Log P: 1.4720974
• Molar Refractivity: 48.4875 cm^3
• Polarizability: 19.043816 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-92 °C
• Mass Shift: M+4

Safety Information

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

Product Information

• Isotopic Purity: 99 atom % 13C; 99 atom % D
• Mol. Weight: mol wt 221.18 by atom % calculation
• Empirical Formula (Hill Notation): 13CC6H4D3NO5S

DETAILS

Sigma Aldrich - 700509

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.