3-fluoro-5-(oxolan-2-ylmethylsulfanylmethyl)benzoic acid

C13H15FO3S — CID 106496405

IUPAC3-fluoro-5-(oxolan-2-ylmethylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1cc(F)cc(CSCC2CCCO2)c1
InChIInChI=1S/C13H15FO3S/c14-11-5-9(4-10(6-11)13(15)16)7-18-8-12-2-1-3-17-12/h4-6,12H,1-3,7-8H2,(H,15,16)
InChIKeyFCVIGPVRUBZBKB-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.94
Rot. Bonds5

About 3-fluoro-5-(oxolan-2-ylmethylsulfanylmethyl)benzoic acid

3-fluoro-5-(oxolan-2-ylmethylsulfanylmethyl)benzoic acid (PubChem CID 106496405) has the molecular formula C13H15FO3S and a molecular weight of 270.32 g/mol. Its IUPAC name is 3-fluoro-5-(oxolan-2-ylmethylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-(oxolan-2-ylmethylsulfanylmethyl)benzoic acid
PubChem CID106496405
Molecular FormulaC13H15FO3S
Molecular Weight270.32 g/mol
Exact Mass270.07
IUPAC Name3-fluoro-5-(oxolan-2-ylmethylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1cc(F)cc(CSCC2CCCO2)c1
InChIInChI=1S/C13H15FO3S/c14-11-5-9(4-10(6-11)13(15)16)7-18-8-12-2-1-3-17-12/h4-6,12H,1-3,7-8H2,(H,15,16)
InChIKeyFCVIGPVRUBZBKB-UHFFFAOYSA-N
XLogP2.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-fluoro-5-(oxolan-2-ylmethylsulfanylmethyl)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

1-(3-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495104
1-(4-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495101
1-(4-fluorophenyl)-3-(oxolan-2-ylmethylsulfanyl)propan-2-one
CID 106495067
2-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]oxolane
CID 112815253
3,5-difluoro-4-(oxolan-2-ylmethylamino)benzoic acid
CID 63187467
4-fluoro-3-(oxan-2-ylmethylsulfanyl)benzoic acid
CID 80556406
(2S)-2-[[(2R)-oxolan-2-yl]methylsulfanylmethyl]oxolane
CID 129402242
3-(oxolan-2-ylmethylsulfanylmethyl)benzenecarboximidamide
CID 106494594
1-[4-hydroxy-3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]ethanone
CID 106495061
2-chloro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline
CID 106494229
N-[[3-fluoro-5-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]ethanamine
CID 106534270
5-chloro-7-(oxan-2-ylmethylsulfanylmethyl)-2,3-dihydro-1,4-benzodioxine
CID 112815278

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(oxolan-2-ylmethylsulfanylmethyl)benzoic acid?
The IUPAC name of 3-fluoro-5-(oxolan-2-ylmethylsulfanylmethyl)benzoic acid (CID 106496405) is 3-fluoro-5-(oxolan-2-ylmethylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 3-fluoro-5-(oxolan-2-ylmethylsulfanylmethyl)benzoic acid?
The canonical SMILES for 3-fluoro-5-(oxolan-2-ylmethylsulfanylmethyl)benzoic acid is O=C(O)c1cc(F)cc(CSCC2CCCO2)c1.
What is the InChIKey of 3-fluoro-5-(oxolan-2-ylmethylsulfanylmethyl)benzoic acid?
The InChIKey is FCVIGPVRUBZBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3S/c14-11-5-9(4-10(6-11)13(15)16)7-18-8-12-2-1-3-17-12/h4-6,12H,1-3,7-8H2,(H,15,16).
What are the key properties of 3-fluoro-5-(oxolan-2-ylmethylsulfanylmethyl)benzoic acid?
3-fluoro-5-(oxolan-2-ylmethylsulfanylmethyl)benzoic acid has a molecular weight of 270.32 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(oxolan-2-ylmethylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 106496405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).