2-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid

C13H15FO5S — CID 103134416

IUPAC2-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid
SMILESCC1CCC(CS(=O)(=O)c2ccc(F)c(C(=O)O)c2)O1
InChIInChI=1S/C13H15FO5S/c1-8-2-3-9(19-8)7-20(17,18)10-4-5-12(14)11(6-10)13(15)16/h4-6,8-9H,2-3,7H2,1H3,(H,15,16)
InChIKeyJFXBEEWKDOOFAL-UHFFFAOYSA-N
MW302.32 g/mol
LogP1.87
Rot. Bonds4

About 2-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid

2-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid (PubChem CID 103134416) has the molecular formula C13H15FO5S and a molecular weight of 302.32 g/mol. Its IUPAC name is 2-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid
PubChem CID103134416
Molecular FormulaC13H15FO5S
Molecular Weight302.32 g/mol
Exact Mass302.06
IUPAC Name2-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid
SMILESCC1CCC(CS(=O)(=O)c2ccc(F)c(C(=O)O)c2)O1
InChIInChI=1S/C13H15FO5S/c1-8-2-3-9(19-8)7-20(17,18)10-4-5-12(14)11(6-10)13(15)16/h4-6,8-9H,2-3,7H2,1H3,(H,15,16)
InChIKeyJFXBEEWKDOOFAL-UHFFFAOYSA-N
XLogP1.87
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]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-chloro-3-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid
CID 103135517
5-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-fluorobenzoic acid
CID 116521920
5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzoic acid
CID 43078608
5-chloro-2-methyl-3-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid
CID 103135520
5-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
CID 61489074
2-fluoro-5-(2,2,2-trifluoroethylsulfonyl)benzoic acid
CID 43323585
2-fluoro-5-[(2-methylphenyl)methylsulfonyl]benzoic acid
CID 43323588
(2R,7S)-2-(benzenesulfonylmethyl)-7-methyloxepane
CID 102009091
5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluorobenzoic acid
CID 79188553
2-fluoro-5-[4-(trifluoromethyl)piperidin-1-yl]sulfonylbenzoic acid
CID 20506103
5-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid
CID 65253042
5-chloro-2-[(5-methyloxolan-2-yl)methylsulfonyl]aniline
CID 103143113

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid (CID 103134416) is 2-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid is CC1CCC(CS(=O)(=O)c2ccc(F)c(C(=O)O)c2)O1.
What is the InChIKey of 2-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid?
The InChIKey is JFXBEEWKDOOFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO5S/c1-8-2-3-9(19-8)7-20(17,18)10-4-5-12(14)11(6-10)13(15)16/h4-6,8-9H,2-3,7H2,1H3,(H,15,16).
What are the key properties of 2-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid?
2-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid has a molecular weight of 302.32 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 103134416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).