3-[(2S)-oxolan-2-yl]benzoic acid

C11H12O3 — CID 99934746

IUPAC3-[(2S)-oxolan-2-yl]benzoic acid
SMILESO=C(O)c1cccc([C@@H]2CCCO2)c1
InChIInChI=1S/C11H12O3/c12-11(13)9-4-1-3-8(7-9)10-5-2-6-14-10/h1,3-4,7,10H,2,5-6H2,(H,12,13)/t10-/m0/s1
InChIKeyHFYGWGFPVSMDAA-JTQLQIEISA-N
MW192.21 g/mol
LogP2.24
Rot. Bonds2

About 3-[(2S)-oxolan-2-yl]benzoic acid

3-[(2S)-oxolan-2-yl]benzoic acid (PubChem CID 99934746) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 3-[(2S)-oxolan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[(2S)-oxolan-2-yl]benzoic acid
PubChem CID99934746
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name3-[(2S)-oxolan-2-yl]benzoic acid
SMILESO=C(O)c1cccc([C@@H]2CCCO2)c1
InChIInChI=1S/C11H12O3/c12-11(13)9-4-1-3-8(7-9)10-5-2-6-14-10/h1,3-4,7,10H,2,5-6H2,(H,12,13)/t10-/m0/s1
InChIKeyHFYGWGFPVSMDAA-JTQLQIEISA-N
XLogP2.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2R)-morpholin-2-yl]benzoic acid
CID 169449190
5-(oxan-2-yl)pyridine-3-carboxylic acid
CID 115025090
[3-(oxolan-2-yl)phenyl]methanol
CID 23506104
3-[(3S)-oxolan-3-yl]benzoic acid
CID 97055073
[3-(oxolan-2-yl)phenyl] thiohypochlorite
CID 166661504
6-[(2R)-oxolan-2-yl]quinoline-4-carboxylic acid
CID 170633352
N,N-dimethylmethanamine;2-phenyloxolane
CID 71271242
3-(2-hydroxycyclopropyl)benzoic acid
CID 115015082
tert-butyl 4-[(NE)-N'-methyl-N-[1-[3-(oxolan-2-yl)phenyl]ethylidene]carbamimidoyl]piperazine-1-carboxylate
CID 142338235
3-[[[5-[(2R)-oxolan-2-yl]-1,3-oxazole-4-carbonyl]amino]methyl]benzoic acid
CID 125147615
3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
CID 839554
3-(3-oxocyclohexyl)benzoic acid
CID 115030552

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-oxolan-2-yl]benzoic acid?
The IUPAC name of 3-[(2S)-oxolan-2-yl]benzoic acid (CID 99934746) is 3-[(2S)-oxolan-2-yl]benzoic acid.
What is the SMILES notation for 3-[(2S)-oxolan-2-yl]benzoic acid?
The canonical SMILES for 3-[(2S)-oxolan-2-yl]benzoic acid is O=C(O)c1cccc([C@@H]2CCCO2)c1.
What is the InChIKey of 3-[(2S)-oxolan-2-yl]benzoic acid?
The InChIKey is HFYGWGFPVSMDAA-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12O3/c12-11(13)9-4-1-3-8(7-9)10-5-2-6-14-10/h1,3-4,7,10H,2,5-6H2,(H,12,13)/t10-/m0/s1.
What are the key properties of 3-[(2S)-oxolan-2-yl]benzoic acid?
3-[(2S)-oxolan-2-yl]benzoic acid has a molecular weight of 192.21 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-oxolan-2-yl]benzoic acid is sourced from PubChem (CID 99934746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).