4- (3-Thienyl) benzoic acid

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CAS Number

29886-64-4

MDL Number

MFCD03783559

Smiles

OC (=O) c1ccc (cc1) c2ccsc2

Chemical Information

4-(3-Thienyl)benzoic acid

CAS Number	29886-64-4
PubChem CID	736862
IUPAC Name	4-thiophen-3-ylbenzoic acid
Molecular Formula	C11H8O2S
Molecular Weight	204.25
XLogP	2.8
Topological Polar Surface Area	65.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	14
Formal Charge	0
Complexity	209

SMILES

C1=CC(=CC=C1C2=CSC=C2)C(=O)O

InChI

InChI=1S/C11H8O2S/c12-11(13)9-3-1-8(2-4-9)10-5-6-14-7-10/h1-7H,(H,12,13)

InChIKey

FISAUHGRILVMDP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 29886-64-4

CID: 736862

Formula: C11H8O2S

MW: 204.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	204.25
XLogP3	2.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	204.02450067
Monoisotopic Mass	204.02450067
Topological Polar Surface Area	65.5 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	209
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
PC520217	4-Chloro-3-[5- (difluoromethyl) -3-thienyl]benzoic acid
PC520202	4-[5- (Difluoromethyl) -3-thienyl]-3-fluoro-benzoic acid
PC520222	4-[5- (Difluoromethyl) -2-thienyl]benzoic acid
PC520230	4-[5- (Difluoromethyl) -3-thienyl]-2-fluoro-benzoic acid
PC520239	4-Chloro-2-[5- (difluoromethyl) -3-thienyl]benzoic acid
PC520216	3-[5- (Difluoromethyl) -2-thienyl]benzoic acid
PC520208	3-[5- (Difluoromethyl) -3-thienyl]-5-fluoro-benzoic acid
PC520227	2-[5- (Difluoromethyl) -3-thienyl]-5-fluoro-benzoic acid
PC1022343	2-Fluoro-5- (2-thienyl) benzoic acid
OR1072483-01	4- (3-Oxomorpholino) benzoic acid

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