2-Mercapto-4-methoxybenzoic acid

CAT: 0127-OR1049650-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1049650-01Size:100 mg

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CAS Number

80568-44-1

MDL Number

MFCD09261023

Purity

95%

Smiles

O=C(O)C1=CC=C(OC)C=C1S

Chemical Information

4-Methoxy-2-sulfanylbenzoic acid

CAS Number	80568-44-1
PubChem CID	13961642
IUPAC Name	4-methoxy-2-sulfanylbenzoic acid
Molecular Formula	C8H8O3S
Molecular Weight	184.21
XLogP	1.9
Topological Polar Surface Area	47.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	172

SMILES

COC1=CC(=C(C=C1)C(=O)O)S

InChI

InChI=1S/C8H8O3S/c1-11-5-2-3-6(8(9)10)7(12)4-5/h2-4,12H,1H3,(H,9,10)

InChIKey

HZTCEOITUGFBIS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 80568-44-1

CID: 13961642

Formula: C8H8O3S

MW: 184.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	184.21
XLogP3	1.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	184.01941529
Monoisotopic Mass	184.01941529
Topological Polar Surface Area	47.5 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	172
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
OR10957-01	4-Methoxybenzoic acid
OR1098618	4- (Benzyloxy) -2-methoxybenzoic acid
OR1082847	2- (Benzyloxy) -4-methoxybenzoic acid
OR1092838-01	4-Ethoxy-2-methoxybenzoic acid
OR45099-01	2-Iodo-4-methoxybenzoic acid
PC8209-01	4-Fluoro-2-methoxybenzoic acid
OR1033746-01	4-Acetyl-2-methoxybenzoic acid
OR30942-01	4-Chloro-2-methoxybenzoic acid
PC1015519-01	2- (Difluoromethyl) -4-methoxybenzoic acid
OR1080081	2-Ethyl-4-methoxybenzoic acid

Catalog	Name
sc-206466	2-Mercapto-5-methoxybenzoic Acid
TRC-M253460-25MG	2-Mercapto-5-methoxybenzoic Acid (90%)
418529-01	2-Mercapto-5-methoxybenzoic Acid Ethyl Ester
sc-314053	4- (2-Mercapto-4,4-dimethylpyrimidin-1 (4H) -yl) -3-methoxybenzoic acid
GTR19160121-01	4-Methoxybenzoic acid
TBC10858-01	2- (Difluoromethoxy) -4-methoxybenzoic acid
FE66577-01	2-Ethoxy-4-methoxybenzoic acid
VDA42078-01	4- (Dimethylamino) -2-methoxybenzoic acid
IGA08931-01	4- (Hydroxymethyl) -2-methoxybenzoic acid
FA50883-01	2-Amino-4-methoxybenzoic acid