(Rac) -PT2399 100mg

CAT: 0628-A21376-100Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0628-A21376-100Size:100 mg

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CAS Number

1672662-07-5

Chemical Information

(Rac)-PT2399

CAS Number	1672662-07-5
PubChem CID	117947087
IUPAC Name	3-[[7-(difluoromethylsulfonyl)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
Molecular Formula	C17H10F5NO4S
Molecular Weight	419.3
XLogP	3.3
Topological Polar Surface Area	95.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	4
Heavy Atom Count	28
Formal Charge	0
Complexity	734

SMILES

C1C2=C(C=CC(=C2C(C1(F)F)O)S(=O)(=O)C(F)F)OC3=CC(=CC(=C3)C#N)F

InChI

InChI=1S/C17H10F5NO4S/c18-9-3-8(7-23)4-10(5-9)27-12-1-2-13(28(25,26)16(19)20)14-11(12)6-17(21,22)15(14)24/h1-5,15-16,24H,6H2

InChIKey

MXUSGDMIHGLCNC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1672662-07-5

CID: 117947087

Formula: C17H10F5NO4S

MW: 419.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	419.3
XLogP3	3.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	4
Exact Mass	419.02506978
Monoisotopic Mass	419.02506978
Topological Polar Surface Area	95.8 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	734
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes