PDB-Pfp

CAT: 0926-NID57081-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0926-NID57081-01Size:250 mg

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CAS Number

2088570-81-2

Smiles

C1=CC=NC (=C1) SSCCCC (=O) OC2=C (C (=C (C (=C2F) F) F) F) F

Molecular Formula

C15H10F5NO2S2

Molecular Weight

395.4 g/mol

Controlled

Chemical Information

PDB-Pfp

CAS Number	2088570-81-2
PubChem CID	129896955
IUPAC Name	(2,3,4,5,6-pentafluorophenyl) 4-(pyridin-2-yldisulfanyl)butanoate
Molecular Formula	C15H10F5NO2S2
Molecular Weight	395.4
XLogP	4
Topological Polar Surface Area	89.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Heavy Atom Count	25
Formal Charge	0
Complexity	421

SMILES

C1=CC=NC(=C1)SSCCCC(=O)OC2=C(C(=C(C(=C2F)F)F)F)F

InChI

InChI=1S/C15H10F5NO2S2/c16-10-11(17)13(19)15(14(20)12(10)18)23-9(22)5-3-7-24-25-8-4-1-2-6-21-8/h1-2,4,6H,3,5,7H2

InChIKey

XUOLKTHQEBSYOD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2088570-81-2

CID: 129896955

Formula: C15H10F5NO2S2

MW: 395.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	395.4
XLogP3	4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Exact Mass	395.00731172
Monoisotopic Mass	395.00731172
Topological Polar Surface Area	89.8 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	421
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