4- ((2-Hydroxyethyl) thio) benzoic acid

CAT: 0127-OR1052723-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1052723-01Size:250 mg

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CAS Number

7184-99-8

MDL Number

MFCD01048822

Purity

95%

Smiles

O=C(O)C1=CC=C(SCCO)C=C1

Chemical Information

4-[(2-Hydroxyethyl)thio]benzoic acid

CAS Number	7184-99-8
PubChem CID	607758
IUPAC Name	4-(2-hydroxyethylsulfanyl)benzoic acid
Molecular Formula	C9H10O3S
Molecular Weight	198.24
XLogP	2.1
Topological Polar Surface Area	82.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	13
Formal Charge	0
Complexity	164

SMILES

C1=CC(=CC=C1C(=O)O)SCCO

InChI

InChI=1S/C9H10O3S/c10-5-6-13-8-3-1-7(2-4-8)9(11)12/h1-4,10H,5-6H2,(H,11,12)

InChIKey

NMWAITMVPVIPGG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 7184-99-8

CID: 607758

Formula: C9H10O3S

MW: 198.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	198.24
XLogP3	2.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	198.03506535
Monoisotopic Mass	198.03506535
Topological Polar Surface Area	82.8 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	164
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
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Catalog	Name
FH55443-01	4- (2-Hydroxyethyl) benzoic acid
TRC-H941998-1G	3-(2-Hydroxyethyl)benzoic Acid
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sc-274116	2-[ (difluoromethyl) thio]benzoic acid
ICA98052-01	2-[ (2-Hydroxyethyl) sulfanyl]benzoic acid