PDdB-Pfp

CAT: 0926-BJD20644-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-BJD20644-02Size:25 mg

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

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CAS Number

2101206-44-2

Smiles

CC (C) (CCC (=O) OC1=C (C (=C (C (=C1F) F) F) F) F) SSC2=CC=CC=N2

Molecular Formula

C17H14F5NO2S2

Molecular Weight

423.4 g/mol

Controlled

Chemical Information

PDdB-Pfp

CAS Number	2101206-44-2
PubChem CID	129896956
IUPAC Name	(2,3,4,5,6-pentafluorophenyl) 4-methyl-4-(pyridin-2-yldisulfanyl)pentanoate
Molecular Formula	C17H14F5NO2S2
Molecular Weight	423.4
XLogP	4.6
Topological Polar Surface Area	89.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Heavy Atom Count	27
Formal Charge	0
Complexity	486

SMILES

CC(C)(CCC(=O)OC1=C(C(=C(C(=C1F)F)F)F)F)SSC2=CC=CC=N2

InChI

InChI=1S/C17H14F5NO2S2/c1-17(2,27-26-9-5-3-4-8-23-9)7-6-10(24)25-16-14(21)12(19)11(18)13(20)15(16)22/h3-5,8H,6-7H2,1-2H3

InChIKey

AYVZOOXFTJNGJZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2101206-44-2

CID: 129896956

Formula: C17H14F5NO2S2

MW: 423.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	423.4
XLogP3	4.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Exact Mass	423.03861185
Monoisotopic Mass	423.03861185
Topological Polar Surface Area	89.8 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	486
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