2-(2,3-dihydroxypropylsulfanyl)-5-fluorobenzoic acid

C10H11FO4S — CID 79672427

IUPAC2-(2,3-dihydroxypropylsulfanyl)-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1SCC(O)CO
InChIInChI=1S/C10H11FO4S/c11-6-1-2-9(8(3-6)10(14)15)16-5-7(13)4-12/h1-3,7,12-13H,4-5H2,(H,14,15)
InChIKeyGEJLRTVNZYPIRL-UHFFFAOYSA-N
MW246.26 g/mol
LogP0.97
Rot. Bonds5

About 2-(2,3-dihydroxypropylsulfanyl)-5-fluorobenzoic acid

2-(2,3-dihydroxypropylsulfanyl)-5-fluorobenzoic acid (PubChem CID 79672427) has the molecular formula C10H11FO4S and a molecular weight of 246.26 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropylsulfanyl)-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-(2,3-dihydroxypropylsulfanyl)-5-fluorobenzoic acid
PubChem CID79672427
Molecular FormulaC10H11FO4S
Molecular Weight246.26 g/mol
Exact Mass246.04
IUPAC Name2-(2,3-dihydroxypropylsulfanyl)-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1SCC(O)CO
InChIInChI=1S/C10H11FO4S/c11-6-1-2-9(8(3-6)10(14)15)16-5-7(13)4-12/h1-3,7,12-13H,4-5H2,(H,14,15)
InChIKeyGEJLRTVNZYPIRL-UHFFFAOYSA-N
XLogP0.97
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-(2,3-dihydroxypropylsulfanyl)benzoic acid
CID 79682685
4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzoic acid
CID 79672426
3-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]sulfanylpropane-1,2-diol
CID 79682177
2-(2,3-dihydroxypropoxy)-5-fluorobenzoic acid
CID 82843214
2-butan-2-ylsulfanyl-5-fluorobenzoic acid
CID 63674866
5-(2,3-dihydroxypropylsulfanyl)-4-fluoro-2-nitrobenzoic acid
CID 79683123
5-fluoro-2-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzoic acid
CID 66104988
5-fluoro-2-(3-methylbutan-2-ylsulfanyl)benzoic acid
CID 107757927
1-[5-fluoro-2-(2-methylbutylsulfanyl)phenyl]ethanone
CID 107750480
2-(4-bromophenyl)sulfanyl-5-fluorobenzoic acid
CID 63675209
5-fluoro-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoic acid
CID 10339515
3-[2-fluoro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol
CID 79671989

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropylsulfanyl)-5-fluorobenzoic acid?
The IUPAC name of 2-(2,3-dihydroxypropylsulfanyl)-5-fluorobenzoic acid (CID 79672427) is 2-(2,3-dihydroxypropylsulfanyl)-5-fluorobenzoic acid.
What is the SMILES notation for 2-(2,3-dihydroxypropylsulfanyl)-5-fluorobenzoic acid?
The canonical SMILES for 2-(2,3-dihydroxypropylsulfanyl)-5-fluorobenzoic acid is O=C(O)c1cc(F)ccc1SCC(O)CO.
What is the InChIKey of 2-(2,3-dihydroxypropylsulfanyl)-5-fluorobenzoic acid?
The InChIKey is GEJLRTVNZYPIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO4S/c11-6-1-2-9(8(3-6)10(14)15)16-5-7(13)4-12/h1-3,7,12-13H,4-5H2,(H,14,15).
What are the key properties of 2-(2,3-dihydroxypropylsulfanyl)-5-fluorobenzoic acid?
2-(2,3-dihydroxypropylsulfanyl)-5-fluorobenzoic acid has a molecular weight of 246.26 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropylsulfanyl)-5-fluorobenzoic acid is sourced from PubChem (CID 79672427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).