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DL-Valine, N-[N-[(4-bromo-2-methylphenyl)sulfonyl]-DL-phenylalanyl]-,hydrazide structure
DL-Valine, N-[N-[(4-bromo-2-methylphenyl)sulfonyl]-DL-phenylalanyl]-,hydrazide structure

DL-Valine, N-[N-[(4-bromo-2-methylphenyl)sulfonyl]-DL-phenylalanyl]-,hydrazide

Iupac Name:4-chloro-3-(methylsulfamoyl)benzoate
CAS No.:1429-44-3
Molecular Weight:248.66348
1. Names and Identifiers
1.1 Name
DL-Valine, N-[N-[(4-bromo-2-methylphenyl)sulfonyl]-DL-phenylalanyl]-,hydrazide
1.2 CAS No.
1429-44-3
1.3 CID
851354
1.4 Molecular Formula
C11H16N2O7S (isomer)
1.5 Inchi
InChI=1S/C8H8ClNO4S/c1-10-15(13,14)7-4-5(8(11)12)2-3-6(7)9/h2-4,10H,1H3,(H,11,12)
1.6 InChkey
VFIQUWGBANQKJT-UHFFFAOYSA-N
1.7 Canonical Smiles
CNS(=O)(=O)C1=C(C=CC(=C1)C(=O)O)Cl
1.8 Isomers Smiles
CNS(=O)(=O)C1=C(C=CC(=C1)C(=O)O)Cl
2. 3D Conformer
3. Properties
3.1 Vapour
3.83E-09mmHg at 25°C
4. Computational chemical data
  • Molecular Weight:248.66348g/mol
  • Molecular Formula:C11H16N2O7S
  • Exact Mass:247.978431
  • Monoisotopic Mass:247.978431
  • Complexity:332
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:94.7
  • Heavy Atom Count:15
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1