Bay 59-3074 200mg

CAT: 0628-A16328-200Size: 200 mgDry Ice: NoHazardous: No

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CAT#:0628-A16328-200Size:200 mg

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CAS Number

406205-74-1

Chemical Information

3-(2-Cyano-3-(trifluoromethyl)phenoxy)phenyl-4,4,4-trifluoro-1-butanesulfonate

4,4,4-trifluoro-1-butanesulfonic acid is an aromatic ether.

CAS Number	406205-74-1
PubChem CID	10479060
IUPAC Name	[3-[2-cyano-3-(trifluoromethyl)phenoxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate
Molecular Formula	C18H13F6NO4S
Molecular Weight	453.4
XLogP	5.4
Topological Polar Surface Area	84.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	7
Heavy Atom Count	30
Formal Charge	0
Complexity	709

SMILES

C1=CC(=CC(=C1)OS(=O)(=O)CCCC(F)(F)F)OC2=CC=CC(=C2C#N)C(F)(F)F

InChI

InChI=1S/C18H13F6NO4S/c19-17(20,21)8-3-9-30(26,27)29-13-5-1-4-12(10-13)28-16-7-2-6-15(14(16)11-25)18(22,23)24/h1-2,4-7,10H,3,8-9H2

InChIKey

LWUSZIVDPJPVBW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 406205-74-1

CID: 10479060

Formula: C18H13F6NO4S

MW: 453.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	453.4
XLogP3	5.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	7
Exact Mass	453.04694804
Monoisotopic Mass	453.04694804
Topological Polar Surface Area	84.8 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	709
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