(+) -Psi reagent

CAT: 0926-VPD33571-02Size: 2 gDry Ice: NoHazardous: No

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CAT#:0926-VPD33571-02Size:2 g

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CAS Number

2245335-71-9

Smiles

CC (=C) C1CCC2 (C (C1) OP (=S) (S2) SC3=C (C (=C (C (=C3F) F) F) F) F) C

Molecular Formula

C16H16F5OPS3

Molecular Weight

446.5 g/mol

Controlled

Chemical Information

(2R,3aR,6S,7aR)-3a-Methyl-2-((perfluorophenyl)thio)-6-(prop-1-en-2-yl)hexahydrobenzo[d][1,3,2]oxathiaphosphole 2-sulfide

CAS Number	2245335-71-9
PubChem CID	137452413
IUPAC Name	(2R,3aR,6S,7aR)-3a-methyl-2-(2,3,4,5,6-pentafluorophenyl)sulfanyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphole
Molecular Formula	C16H16F5OPS3
Molecular Weight	446.5
XLogP	6.5
Topological Polar Surface Area	91.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	3
Heavy Atom Count	26
Formal Charge	0
Complexity	609

SMILES

CC(=C)[C@H]1CC[C@@]2([C@@H](C1)O[P@@](=S)(S2)SC3=C(C(=C(C(=C3F)F)F)F)F)C

InChI

InChI=1S/C16H16F5OPS3/c1-7(2)8-4-5-16(3)9(6-8)22-23(24,26-16)25-15-13(20)11(18)10(17)12(19)14(15)21/h8-9H,1,4-6H2,2-3H3/t8-,9+,16+,23-/m0/s1

InChIKey

YPYCUYPOHPPYAS-WHJDOBIZSA-N

Chemical Structure

2D Structure

CAS: 2245335-71-9

CID: 137452413

Formula: C16H16F5OPS3

MW: 446.5

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	446.5
XLogP3	6.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	3
Exact Mass	446.00210646
Monoisotopic Mass	446.00210646
Topological Polar Surface Area	91.9 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	609
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes