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Home> Hot Product Listed Z   > ZINC20443659
68305-77-1 structure

ZINC20443659

Iupac Name:2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CAS No.:68305-77-1
Molecular Weight:305.773
Molecular Formula:C11H13CLF3NS (isomer)
Names and Identifiers
Synonyms

3-methyl-1,2-oxazole-4-carbaldehyde AKOS006305603 MOLPORT-019-954-530 SCHEMBL2515469

Inchi
InChI=1S/C12H16ClNO4S/c1-8(2)7-11(12(15)16)14-19(17,18)10-5-3-9(13)4-6-10/h3-6,8,11,14H,7H2,1-2H3,(H,15,16)
InChkey
OBAXKZOSVQFXHA-UHFFFAOYSA-N
Canonical Smiles
CC(C)CC(C(=O)O)NS(=O)(=O)C1=CC=C(C=C1)Cl
Isomers Smiles
CC(C)C[C@H](C(=O)[O-])NS(=O)(=O)C1=CC=C(C=C1)Cl
Properties
Melting Point
136-138°C
Computational chemical data
  • Molecular Weight:305.773g/mol
  • Molecular Formula:C11H13CLF3NS
  • Compound Is Canonicalized:True
  • Exact Mass:305.049
  • Monoisotopic Mass:305.049
  • Complexity:396
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:91.8A^2
  • Heavy Atom Count:19
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceByOABEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgYQSAAADSrB0CQyCYBAAgKI ACDSCHBCABAgBQAIiJmAAogKIDKBkxCAYAAkkAAIiAeIAAAMAAIAAAAAAAAABAAAAAAAAAAAAAAA AA==
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