2-(1,2-dihydroxy-3-sulfanylpropyl)-5-(trifluoromethyl)benzoic acid

C11H11F3O4S — CID 170820821

IUPAC2-(1,2-dihydroxy-3-sulfanylpropyl)-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1C(O)C(O)CS
InChIInChI=1S/C11H11F3O4S/c12-11(13,14)5-1-2-6(7(3-5)10(17)18)9(16)8(15)4-19/h1-3,8-9,15-16,19H,4H2,(H,17,18)
InChIKeyDKYXLUUAKDFXEG-UHFFFAOYSA-N
MW296.27 g/mol
LogP1.73
Rot. Bonds4

About 2-(1,2-dihydroxy-3-sulfanylpropyl)-5-(trifluoromethyl)benzoic acid

2-(1,2-dihydroxy-3-sulfanylpropyl)-5-(trifluoromethyl)benzoic acid (PubChem CID 170820821) has the molecular formula C11H11F3O4S and a molecular weight of 296.27 g/mol. Its IUPAC name is 2-(1,2-dihydroxy-3-sulfanylpropyl)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(1,2-dihydroxy-3-sulfanylpropyl)-5-(trifluoromethyl)benzoic acid
PubChem CID170820821
Molecular FormulaC11H11F3O4S
Molecular Weight296.27 g/mol
Exact Mass296.03
IUPAC Name2-(1,2-dihydroxy-3-sulfanylpropyl)-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1C(O)C(O)CS
InChIInChI=1S/C11H11F3O4S/c12-11(13,14)5-1-2-6(7(3-5)10(17)18)9(16)8(15)4-19/h1-3,8-9,15-16,19H,4H2,(H,17,18)
InChIKeyDKYXLUUAKDFXEG-UHFFFAOYSA-N
XLogP1.73
TPSA77.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-(1,2-dihydroxy-3-sulfanylpropyl)-5-(trifluoromethyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-chloro-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzoic acid
CID 171862978
5-chloro-2-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820156
2-(2-cyano-1,2-dihydroxyethyl)-5-(trifluoromethyl)benzoic acid
CID 171871175
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820400
1-[2-nitro-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820839
1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820747
2-[1,2-dihydroxy-4-(methylamino)butyl]-4-(trifluoromethyl)benzoic acid
CID 171891161
1-[2-methyl-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874604
1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820398
2-(chloromethyl)-5-(trifluoromethyl)benzoic acid
CID 91883386
3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-4-carboxylic acid
CID 170819973
2-(3-bromo-1,2-dihydroxypropyl)-5-fluorobenzoic acid
CID 171860264

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydroxy-3-sulfanylpropyl)-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(1,2-dihydroxy-3-sulfanylpropyl)-5-(trifluoromethyl)benzoic acid (CID 170820821) is 2-(1,2-dihydroxy-3-sulfanylpropyl)-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(1,2-dihydroxy-3-sulfanylpropyl)-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(1,2-dihydroxy-3-sulfanylpropyl)-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(C(F)(F)F)ccc1C(O)C(O)CS.
What is the InChIKey of 2-(1,2-dihydroxy-3-sulfanylpropyl)-5-(trifluoromethyl)benzoic acid?
The InChIKey is DKYXLUUAKDFXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O4S/c12-11(13,14)5-1-2-6(7(3-5)10(17)18)9(16)8(15)4-19/h1-3,8-9,15-16,19H,4H2,(H,17,18).
What are the key properties of 2-(1,2-dihydroxy-3-sulfanylpropyl)-5-(trifluoromethyl)benzoic acid?
2-(1,2-dihydroxy-3-sulfanylpropyl)-5-(trifluoromethyl)benzoic acid has a molecular weight of 296.27 g/mol, XLogP of 1.73, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydroxy-3-sulfanylpropyl)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 170820821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).