Fluorapacin

CAT: 0013-GTR19262884-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19262884-02Size:10 mg

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Description

Fluorapacin is an antineoplastic (anti-tumor) agent.

CAS Number

869811-23-4

Smiles

FC1=CC=C (C=C1) CSSSCC2=CC=C (F) C=C2

Molecular Formula

C14H12F2S3

Molecular Weight

314.44

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Fluorapacin

has antineoplastic activity; structure in first source

CAS Number	869811-23-4
PubChem CID	11638228
IUPAC Name	1-fluoro-4-[[(4-fluorophenyl)methyltrisulfanyl]methyl]benzene
Molecular Formula	C14H12F2S3
Molecular Weight	314.4
XLogP	4.5
Topological Polar Surface Area	75.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	19
Formal Charge	0
Complexity	213

SMILES

C1=CC(=CC=C1CSSSCC2=CC=C(C=C2)F)F

InChI

InChI=1S/C14H12F2S3/c15-13-5-1-11(2-6-13)9-17-19-18-10-12-3-7-14(16)8-4-12/h1-8H,9-10H2

InChIKey

XCOWUOOCXCXCNS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 869811-23-4

CID: 11638228

Formula: C14H12F2S3

MW: 314.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	314.4
XLogP3	4.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	314.00692023
Monoisotopic Mass	314.00692023
Topological Polar Surface Area	75.9 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	213
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

Catalog	Name
T210320-01	Fluorapacin