4-fluoro-3-[3-(oxolan-2-yl)propylsulfonyl]benzoic acid

C14H17FO5S — CID 65162800

IUPAC4-fluoro-3-[3-(oxolan-2-yl)propylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(S(=O)(=O)CCCC2CCCO2)c1
InChIInChI=1S/C14H17FO5S/c15-12-6-5-10(14(16)17)9-13(12)21(18,19)8-2-4-11-3-1-7-20-11/h5-6,9,11H,1-4,7-8H2,(H,16,17)
InChIKeyBBEZVSMEGURACZ-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.26
Rot. Bonds6

About 4-fluoro-3-[3-(oxolan-2-yl)propylsulfonyl]benzoic acid

4-fluoro-3-[3-(oxolan-2-yl)propylsulfonyl]benzoic acid (PubChem CID 65162800) has the molecular formula C14H17FO5S and a molecular weight of 316.35 g/mol. Its IUPAC name is 4-fluoro-3-[3-(oxolan-2-yl)propylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[3-(oxolan-2-yl)propylsulfonyl]benzoic acid
PubChem CID65162800
Molecular FormulaC14H17FO5S
Molecular Weight316.35 g/mol
Exact Mass316.08
IUPAC Name4-fluoro-3-[3-(oxolan-2-yl)propylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(S(=O)(=O)CCCC2CCCO2)c1
InChIInChI=1S/C14H17FO5S/c15-12-6-5-10(14(16)17)9-13(12)21(18,19)8-2-4-11-3-1-7-20-11/h5-6,9,11H,1-4,7-8H2,(H,16,17)
InChIKeyBBEZVSMEGURACZ-UHFFFAOYSA-N
XLogP2.26
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-(oxolan-2-ylmethylsulfonyl)benzoic acid
CID 79186943
3-(3-cyanopropylsulfonyl)-4-fluorobenzoic acid
CID 43140911
3-methyl-4-[3-(oxolan-2-yl)propylsulfonyl]aniline
CID 81192653
2-methyl-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid
CID 81444904
3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-4-fluorobenzoic acid
CID 116521915
2,5-dichloro-3-[2-(oxolan-2-yl)ethylsulfonyl]benzoic acid
CID 65163000
4-fluoro-3-(oxan-2-ylmethylsulfanyl)benzoic acid
CID 80556406
3-(2-ethylmorpholin-4-yl)sulfonyl-4-fluorobenzoic acid
CID 43421826
4-(methylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99988466
5-fluoro-2-[2-(oxolan-2-yl)ethylsulfonyl]aniline
CID 81185902
4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid
CID 43323646
3-(cyclopropylsulfamoyl)-4-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 95150216

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[3-(oxolan-2-yl)propylsulfonyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[3-(oxolan-2-yl)propylsulfonyl]benzoic acid (CID 65162800) is 4-fluoro-3-[3-(oxolan-2-yl)propylsulfonyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[3-(oxolan-2-yl)propylsulfonyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[3-(oxolan-2-yl)propylsulfonyl]benzoic acid is O=C(O)c1ccc(F)c(S(=O)(=O)CCCC2CCCO2)c1.
What is the InChIKey of 4-fluoro-3-[3-(oxolan-2-yl)propylsulfonyl]benzoic acid?
The InChIKey is BBEZVSMEGURACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO5S/c15-12-6-5-10(14(16)17)9-13(12)21(18,19)8-2-4-11-3-1-7-20-11/h5-6,9,11H,1-4,7-8H2,(H,16,17).
What are the key properties of 4-fluoro-3-[3-(oxolan-2-yl)propylsulfonyl]benzoic acid?
4-fluoro-3-[3-(oxolan-2-yl)propylsulfonyl]benzoic acid has a molecular weight of 316.35 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[3-(oxolan-2-yl)propylsulfonyl]benzoic acid is sourced from PubChem (CID 65162800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).