sodium {[2-({[2-(1H-indol-3-yl)ethyl]carbamoyl}oxy)ethyl]sulfanyl}sulfonate

• ChemBase ID: 199980
• Molecular Formular: C13H15N2NaO5S2
• Molecular Mass: 366.38837
• Monoisotopic Mass: 366.03200787
• SMILES: S(=O)(=O)([O-])SCCOC(=O)NCCc1c[nH]c2c1cccc2.[Na+]
• Canonical SMILES: O=C(OCCSS(=O)(=O)[O-])NCCc1c[nH]c2c1cccc2.[Na+]
• InChI: InChI=1S/C13H16N2O5S2.Na/c16-13(20-7-8-21-22(17,18)19)14-6-5-10-9-15-12-4-2-1-3-11(10)12;/h1-4,9,15H,5-8H2,(H,14,16)(H,17,18,19);/q;+1/p-1
• InChIKey: SECWUMNUGHEIEA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium {[2-({[2-(1H-indol-3-yl)ethyl]carbamoyl}oxy)ethyl]sulfanyl}sulfonate
• IUPAC Traditional name: sodium [2-({[2-(1H-indol-3-yl)ethyl]carbamoyl}oxy)ethyl]sulfanylsulfonate

Database IDs

• PubChem SID: 164255890
• PubChem CID: 23669599

CALCULATED PROPERTIES

• Acid pKa: -1.5166392
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.82068735
• LogD (pH = 7.4): -0.8206971
• Log P: 1.5557016
• Molar Refractivity: 83.212 cm^3
• Polarizability: 34.28693 Å^3
• Polar Surface Area: 111.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+
• Classification: Derivatives & analogs of Natural Compounds