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CAT: 0926-SYB73752-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-SYB73752-02Size:10 mg

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CAS Number

1217737-52-4

Smiles

CCCN1CCCC (C1) C2=CC (=CC=C2) S (=O) (=O) C

Molecular Formula

C15H23NO2S

Molecular Weight

288.5 g/mol

Controlled

Chemical Information

CID 46782607

CAS Number	1217737-52-4
PubChem CID	46782607
IUPAC Name	(3S)-1-(1,1,2,2,3,3,3-heptadeuteriopropyl)-3-(3-methylsulfonylphenyl)piperidine
Molecular Formula	C15H23NO2S
Molecular Weight	288.5
XLogP	2.6
Topological Polar Surface Area	45.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	19
Formal Charge	0
Complexity	374

SMILES

[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])N1CCC[C@H](C1)C2=CC(=CC=C2)S(=O)(=O)C

InChI

InChI=1S/C15H23NO2S/c1-3-9-16-10-5-7-14(12-16)13-6-4-8-15(11-13)19(2,17)18/h4,6,8,11,14H,3,5,7,9-10,12H2,1-2H3/t14-/m1/s1/i1D3,3D2,9D2

InChIKey

GZVBVBMMNFIXGE-OQSFHDDPSA-N

Chemical Structure

2D Structure

CAS: 1217737-52-4

CID: 46782607

Formula: C15H23NO2S

MW: 288.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	288.5
XLogP3	2.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	288.18888737
Monoisotopic Mass	288.18888737
Topological Polar Surface Area	45.8 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	374
Isotope Atom Count	7
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes