4-fluoro-3-(oxan-2-ylmethylsulfanyl)benzoic acid

C13H15FO3S — CID 80556406

IUPAC4-fluoro-3-(oxan-2-ylmethylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(F)c(SCC2CCCCO2)c1
InChIInChI=1S/C13H15FO3S/c14-11-5-4-9(13(15)16)7-12(11)18-8-10-3-1-2-6-17-10/h4-5,7,10H,1-3,6,8H2,(H,15,16)
InChIKeyWXUUAVCWRNHHQI-UHFFFAOYSA-N
MW270.32 g/mol
LogP3.19
Rot. Bonds4

About 4-fluoro-3-(oxan-2-ylmethylsulfanyl)benzoic acid

4-fluoro-3-(oxan-2-ylmethylsulfanyl)benzoic acid (PubChem CID 80556406) has the molecular formula C13H15FO3S and a molecular weight of 270.32 g/mol. Its IUPAC name is 4-fluoro-3-(oxan-2-ylmethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(oxan-2-ylmethylsulfanyl)benzoic acid
PubChem CID80556406
Molecular FormulaC13H15FO3S
Molecular Weight270.32 g/mol
Exact Mass270.07
IUPAC Name4-fluoro-3-(oxan-2-ylmethylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(F)c(SCC2CCCCO2)c1
InChIInChI=1S/C13H15FO3S/c14-11-5-4-9(13(15)16)7-12(11)18-8-10-3-1-2-6-17-10/h4-5,7,10H,1-3,6,8H2,(H,15,16)
InChIKeyWXUUAVCWRNHHQI-UHFFFAOYSA-N
XLogP3.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid
CID 106495939
3-fluoro-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]benzoic acid
CID 129372952
2-chloro-6-(oxolan-2-ylmethylsulfanyl)benzoic acid
CID 106495918
3-fluoro-4-(oxolan-2-ylmethylsulfonyl)benzoic acid
CID 79186943
(1R)-1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol
CID 106496639
4-fluoro-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid
CID 80554904
3-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
CID 80557060
4-bromo-2-(oxan-2-ylmethylsulfanyl)aniline
CID 79533178
3-(2-chloroprop-2-enylsulfanyl)-4-fluorobenzoic acid
CID 80557243
3-(2-bromoprop-2-enylsulfanyl)-4-fluorobenzoic acid
CID 80556427
4-fluoro-3-[3-(oxolan-2-yl)propylsulfonyl]benzoic acid
CID 65162800
[2-fluoro-6-(oxolan-2-ylmethylsulfanyl)phenyl]methanamine
CID 106494963

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(oxan-2-ylmethylsulfanyl)benzoic acid?
The IUPAC name of 4-fluoro-3-(oxan-2-ylmethylsulfanyl)benzoic acid (CID 80556406) is 4-fluoro-3-(oxan-2-ylmethylsulfanyl)benzoic acid.
What is the SMILES notation for 4-fluoro-3-(oxan-2-ylmethylsulfanyl)benzoic acid?
The canonical SMILES for 4-fluoro-3-(oxan-2-ylmethylsulfanyl)benzoic acid is O=C(O)c1ccc(F)c(SCC2CCCCO2)c1.
What is the InChIKey of 4-fluoro-3-(oxan-2-ylmethylsulfanyl)benzoic acid?
The InChIKey is WXUUAVCWRNHHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3S/c14-11-5-4-9(13(15)16)7-12(11)18-8-10-3-1-2-6-17-10/h4-5,7,10H,1-3,6,8H2,(H,15,16).
What are the key properties of 4-fluoro-3-(oxan-2-ylmethylsulfanyl)benzoic acid?
4-fluoro-3-(oxan-2-ylmethylsulfanyl)benzoic acid has a molecular weight of 270.32 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(oxan-2-ylmethylsulfanyl)benzoic acid is sourced from PubChem (CID 80556406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).