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Parecoxib Sodium Impurity 25

CAT: 1299-RM-P186035-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P186035-01Size:10 mg
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CAS Number
1373038-63-1
Synonyms
3- (4- (4- (chlorosulfonyl) phenyl) -5-methylisoxazol-3-yl) benzene-1-sulfonyl chloride
Molecular Formula
C16H11Cl2NO5S2
Molecular Weight
432.3
Target Alternative Name
Parecoxib
Product Name Synonym
3- (4- (4- (chlorosulfonyl) phenyl) -5-methylisoxazol-3-yl) benzene-1-sulfonyl chloride

Chemical Information

3-(4-(4-(Chlorosulfonyl)phenyl)-5-methylisoxazol-3-yl)benzenesulfonyl chloride
CAS Number1373038-63-1
PubChem CID56955649
IUPAC Name3-[4-(4-chlorosulfonylphenyl)-5-methyl-1,2-oxazol-3-yl]benzenesulfonyl chloride
Molecular FormulaC16H11Cl2NO5S2
Molecular Weight432.3
XLogP4.1
Topological Polar Surface Area111
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count26
Formal Charge0
Complexity695
SMILES
CC1=C(C(=NO1)C2=CC(=CC=C2)S(=O)(=O)Cl)C3=CC=C(C=C3)S(=O)(=O)Cl
InChI
InChI=1S/C16H11Cl2NO5S2/c1-10-15(11-5-7-13(8-6-11)25(17,20)21)16(19-24-10)12-3-2-4-14(9-12)26(18,22)23/h2-9H,1H3
InChIKey
KDDCVZQQYUBTRK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(4-(4-(Chlorosulfonyl)phenyl)-5-methylisoxazol-3-yl)benzenesulfonyl chloride
CAS: 1373038-63-1
CID: 56955649
Formula: C16H11Cl2NO5S2
MW: 432.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight432.3
XLogP34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass430.9455702
Monoisotopic Mass430.9455702
Topological Polar Surface Area111 Ų
Heavy Atom Count26
Formal Charge0
Complexity695
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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