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(4-Chlorophenylthio) acetic acid

CAT: 0013-GTR19252191-01Size: 2 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19252191-01Size:2 g
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Description
(4-Chlorophenylthio) acetic acid
CAS Number
3405-88-7
Field of Research
Pharmacology & Drug Discovery
Purity
99.58% (May vary between batches)
Smiles
OC (=O) CSc1ccc (Cl) cc1
Molecular Formula
C8H7ClO2S
Molecular Weight
202.65
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-((4-Chlorophenyl)sulfanyl)acetic acid

2-[(4-Chlorophenyl)thio]acetic acid is an aryl sulfide.

CAS Number3405-88-7
PubChem CID55471
IUPAC Name2-(4-chlorophenyl)sulfanylacetic acid
Molecular FormulaC8H7ClO2S
Molecular Weight202.66
XLogP2.5
Topological Polar Surface Area62.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count12
Formal Charge0
Complexity155
SMILES
C1=CC(=CC=C1SCC(=O)O)Cl
InChI
InChI=1S/C8H7ClO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey
YPKLXLYGMAWXDO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-((4-Chlorophenyl)sulfanyl)acetic acid
CAS: 3405-88-7
CID: 55471
Formula: C8H7ClO2S
MW: 202.66
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight202.66
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass201.9855283
Monoisotopic Mass201.9855283
Topological Polar Surface Area62.6 Ų
Heavy Atom Count12
Formal Charge0
Complexity155
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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