ethyl 3-(chlorosulfonyl)(2-13C)thiophene-2-carboxylate

• ChemBase ID: 135526
• Molecular Formular: C7H7ClO4S2
• Molecular Mass: 256.69638968
• Monoisotopic Mass: 255.95413806
• SMILES: CCO[13C](=O)[13c]1c(ccs1)S(=O)(=O)Cl
• Canonical SMILES: CCO[13C](=O)[13c]1sccc1S(=O)(=O)Cl
• InChI: InChI=1S/C7H7ClO4S2/c1-2-12-7(9)6-5(3-4-13-6)14(8,10)11/h3-4H,2H2,1H3/i6+1,7+1
• InChIKey: SHWWGFVYWZNBHA-AKZCFXPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(chlorosulfonyl)(2-^1^3C)thiophene-2-carboxylate
• IUPAC Traditional name: ethyl 3-(chlorosulfonyl)(2-^1^3C)thiophene-2-carboxylate
• Synonyms: 2-Carb-13C-ethoxythiophene-2-13C-3 sulfonyl chloride; 2-碳-13C-乙氧基噻吩-2-13C-3 磺酰氯

Database IDs

• CAS Number: 1173018-95-5
• MDL Number: MFCD09842704
• PubChem SID: 162229800
• PubChem CID: 71309292

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1927152
• LogD (pH = 7.4): 2.1927152
• Log P: 2.1927152
• Molar Refractivity: 53.916 cm^3
• Polarizability: 21.588223 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 256.68 by atom % calculation
• Empirical Formula (Hill Notation): 13C2C5H7O4ClS2

DETAILS

Sigma Aldrich - 675741

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.