3-fluoro-4-(oxolan-2-ylmethylsulfonyl)benzoic acid

C12H13FO5S — CID 79186943

IUPAC3-fluoro-4-(oxolan-2-ylmethylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)CC2CCCO2)c(F)c1
InChIInChI=1S/C12H13FO5S/c13-10-6-8(12(14)15)3-4-11(10)19(16,17)7-9-2-1-5-18-9/h3-4,6,9H,1-2,5,7H2,(H,14,15)
InChIKeyPBOOLMBMBAPVJF-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.48
Rot. Bonds4

About 3-fluoro-4-(oxolan-2-ylmethylsulfonyl)benzoic acid

3-fluoro-4-(oxolan-2-ylmethylsulfonyl)benzoic acid (PubChem CID 79186943) has the molecular formula C12H13FO5S and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-fluoro-4-(oxolan-2-ylmethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(oxolan-2-ylmethylsulfonyl)benzoic acid
PubChem CID79186943
Molecular FormulaC12H13FO5S
Molecular Weight288.30 g/mol
Exact Mass288.05
IUPAC Name3-fluoro-4-(oxolan-2-ylmethylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)CC2CCCO2)c(F)c1
InChIInChI=1S/C12H13FO5S/c13-10-6-8(12(14)15)3-4-11(10)19(16,17)7-9-2-1-5-18-9/h3-4,6,9H,1-2,5,7H2,(H,14,15)
InChIKeyPBOOLMBMBAPVJF-UHFFFAOYSA-N
XLogP1.48
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-4-(oxolan-2-ylmethylsulfonyl)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-[(2-fluorophenyl)sulfonylmethyl]oxane
CID 64716675
4-fluoro-3-[3-(oxolan-2-yl)propylsulfonyl]benzoic acid
CID 65162800
3,5-difluoro-4-(oxolan-2-ylmethylamino)benzoic acid
CID 63187467
2-fluoro-4-(oxolan-2-ylmethylsulfonylmethyl)benzoic acid
CID 106699009
4-(1,4-dioxan-2-ylmethylsulfamoyl)-3-fluorobenzoic acid
CID 79177670
4-chloro-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid
CID 63246612
2-chloro-3-fluoro-5-(oxan-2-ylmethylsulfonyl)benzoic acid
CID 81451931
5-methyl-2-(oxolan-2-ylmethylsulfonyl)aniline
CID 81180714
3-fluoro-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]benzoic acid
CID 129372952
4-[methyl(oxolan-2-ylmethylsulfonyl)amino]benzoic acid
CID 104698285
3-fluoro-4-(oxan-4-ylsulfamoyl)benzoic acid
CID 79187362
4-fluoro-3-(oxan-2-ylmethylsulfanyl)benzoic acid
CID 80556406

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(oxolan-2-ylmethylsulfonyl)benzoic acid?
The IUPAC name of 3-fluoro-4-(oxolan-2-ylmethylsulfonyl)benzoic acid (CID 79186943) is 3-fluoro-4-(oxolan-2-ylmethylsulfonyl)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(oxolan-2-ylmethylsulfonyl)benzoic acid?
The canonical SMILES for 3-fluoro-4-(oxolan-2-ylmethylsulfonyl)benzoic acid is O=C(O)c1ccc(S(=O)(=O)CC2CCCO2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(oxolan-2-ylmethylsulfonyl)benzoic acid?
The InChIKey is PBOOLMBMBAPVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO5S/c13-10-6-8(12(14)15)3-4-11(10)19(16,17)7-9-2-1-5-18-9/h3-4,6,9H,1-2,5,7H2,(H,14,15).
What are the key properties of 3-fluoro-4-(oxolan-2-ylmethylsulfonyl)benzoic acid?
3-fluoro-4-(oxolan-2-ylmethylsulfonyl)benzoic acid has a molecular weight of 288.30 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(oxolan-2-ylmethylsulfonyl)benzoic acid is sourced from PubChem (CID 79186943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).