2-[bis(2-chloroethyl)amino]ethane-1-sulfonic acid

• ChemBase ID: 139133
• Molecular Formular: C6H13Cl2NO3S
• Molecular Mass: 250.14332
• Monoisotopic Mass: 248.99931964
• SMILES: C(CS(=O)(=O)O)N(CCCl)CCCl
• Canonical SMILES: ClCCN(CCS(=O)(=O)O)CCCl
• InChI: InChI=1S/C6H13Cl2NO3S/c7-1-3-9(4-2-8)5-6-13(10,11)12/h1-6H2,(H,10,11,12)
• InChIKey: HJKWURIJRYSWSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[bis(2-chloroethyl)amino]ethane-1-sulfonic acid
• IUPAC Traditional name: 2-[bis(2-chloroethyl)amino]ethanesulfonic acid
• Synonyms: Taurine mustard; N,N-Bis(2-chloroethyl)-2-aminoethanesulfonic acid; N,N-Bis(2-chloroethyl)taurine; N,N-双(2-氯乙基)-2-氨基乙烷磺酸; N,N-双(2-氯乙基)牛磺酸

Database IDs

• CAS Number: 98277-87-3
• MDL Number: MFCD00011585
• PubChem SID: 162233383
• PubChem CID: 127076

CALCULATED PROPERTIES

• Acid pKa: -2.0421438
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1023118
• LogD (pH = 7.4): -1.7756948
• Log P: -0.93845797
• Molar Refractivity: 53.361 cm^3
• Polarizability: 21.811365 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C6H13Cl2NO3S