3-[(4-methylbenzenesulfonyl)oxy](1,2,3-13C3)propanenitrile

• ChemBase ID: 171194
• Molecular Formular: C10H11NO3S
• Molecular Mass: 228.24220451
• Monoisotopic Mass: 228.05602873
• SMILES: S(=O)(=O)(O[13CH2][13CH2][13C]#N)c1ccc(cc1)C
• Canonical SMILES: N#[13C][13CH2][13CH2]OS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C10H11NO3S/c1-9-3-5-10(6-4-9)15(12,13)14-8-2-7-11/h3-6H,2,8H2,1H3/i2+1,7+1,8+1
• InChIKey: JRGDCDUZKXETSW-IXCPQFGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methylbenzenesulfonyl)oxy](1,2,3-^1^3C₃)propanenitrile
• IUPAC Traditional name: 3-[(4-methylbenzenesulfonyl)oxy](1,2,3-^1^3C₃)propanenitrile
• Synonyms: 3-Hydracrylonitrile p-Toluenesulfonate-13C3; 3-[[(4-Methylphenyl)sulfonyl]oxy]-propanenitrile-13C3; NSC 26359-13C3; Hydroxypropanenitrile 4-methylbenzenesulfonate-13C3

Database IDs

• PubChem SID: 164227104
• PubChem CID: 71749295

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8184795
• LogD (pH = 7.4): 1.8184795
• Log P: 1.8184795
• Molar Refractivity: 55.9673 cm^3
• Polarizability: 22.323967 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol