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Parecoxib Sodium Impurity K

CAT: 1299-RM-P186011-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P186011-01Size:10 mg
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CAS Number
181696-35-5
Synonyms
4- (5-methyl-3-phenylisoxazol-4-yl) benzenesulfonic acid
Molecular Formula
C16H13NO4S
Molecular Weight
315.34
Target Alternative Name
Parecoxib
Product Name Synonym
4- (5-methyl-3-phenylisoxazol-4-yl) benzenesulfonic acid

Chemical Information

4-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonic acid
CAS Number181696-35-5
PubChem CID11565904
IUPAC Name4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonic acid
Molecular FormulaC16H13NO4S
Molecular Weight315.3
XLogP2.8
Topological Polar Surface Area88.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count22
Formal Charge0
Complexity461
SMILES
CC1=C(C(=NO1)C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)O
InChI
InChI=1S/C16H13NO4S/c1-11-15(12-7-9-14(10-8-12)22(18,19)20)16(17-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H,18,19,20)
InChIKey
LLWOSCPRJRUVST-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonic acid
CAS: 181696-35-5
CID: 11565904
Formula: C16H13NO4S
MW: 315.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight315.3
XLogP32.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass315.05652907
Monoisotopic Mass315.05652907
Topological Polar Surface Area88.8 Ų
Heavy Atom Count22
Formal Charge0
Complexity461
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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