CAY10404

CAT: 0127-BUP09684-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP09684-02Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

340267-36-9

Synonyms

3- (4-METHYLSULPHONYLPHENYL) -4-PHENYL-5-T

Purity

=98%

Smiles

CS(=O)(=O)c1ccc(cc1)-c1noc(c1-c1ccccc1)C(F)(F)F

Chemical Information

3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole

Isoxazole, 3-[4-(methylsulfonyl)phenyl]-4-phenyl-5-(trifluoromethyl)- is a sulfonic acid derivative.

CAS Number	340267-36-9
PubChem CID	10429020
IUPAC Name	3-(4-methylsulfonylphenyl)-4-phenyl-5-(trifluoromethyl)-1,2-oxazole
Molecular Formula	C17H12F3NO3S
Molecular Weight	367.3
XLogP	3.8
Topological Polar Surface Area	68.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Heavy Atom Count	25
Formal Charge	0
Complexity	546

SMILES

CS(=O)(=O)C1=CC=C(C=C1)C2=NOC(=C2C3=CC=CC=C3)C(F)(F)F

InChI

InChI=1S/C17H12F3NO3S/c1-25(22,23)13-9-7-12(8-10-13)15-14(11-5-3-2-4-6-11)16(24-21-15)17(18,19)20/h2-10H,1H3

InChIKey

KKBWWVXRKULXHF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 340267-36-9

CID: 10429020

Formula: C17H12F3NO3S

MW: 367.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	367.3
XLogP3	3.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	367.04899890
Monoisotopic Mass	367.04899890
Topological Polar Surface Area	68.6 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	546
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes