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

C11H12O3 — CID 97055073

IUPAC3-[(3S)-oxolan-3-yl]benzoic acid
SMILESO=C(O)c1cccc([C@@H]2CCOC2)c1
InChIInChI=1S/C11H12O3/c12-11(13)9-3-1-2-8(6-9)10-4-5-14-7-10/h1-3,6,10H,4-5,7H2,(H,12,13)/t10-/m1/s1
InChIKeyBFDFXYGXUTXWQN-SNVBAGLBSA-N
MW192.21 g/mol
LogP1.89
Rot. Bonds2

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

3-[(3S)-oxolan-3-yl]benzoic acid (PubChem CID 97055073) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 3-[(3S)-oxolan-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3S)-oxolan-3-yl]benzoic acid
PubChem CID97055073
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name3-[(3S)-oxolan-3-yl]benzoic acid
SMILESO=C(O)c1cccc([C@@H]2CCOC2)c1
InChIInChI=1S/C11H12O3/c12-11(13)9-3-1-2-8(6-9)10-4-5-14-7-10/h1-3,6,10H,4-5,7H2,(H,12,13)/t10-/m1/s1
InChIKeyBFDFXYGXUTXWQN-SNVBAGLBSA-N
XLogP1.89
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 ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-oxo-2-[3-(oxolan-3-yl)phenyl]acetic acid
CID 117313843
2-methyl-2-[3-(oxolan-3-yl)phenyl]propanoic acid
CID 84796946
(3R)-3-phenyloxolane
CID 92859476
1-[3-(oxolan-3-yl)phenyl]propan-2-one
CID 83832521
3-(3-bromophenyl)oxolane
CID 66521315
3-[(2S)-oxolan-2-yl]benzoic acid
CID 99934746
2-methyl-2-[4-[[3-[(3R)-oxolan-3-yl]benzoyl]amino]pyrazol-1-yl]propanoic acid
CID 129470093
2-[(3S)-oxolan-3-yl]pyridine-4-carboxylic acid
CID 99934799
2-[3-(oxolan-3-yl)phenyl]butanoic acid
CID 171058887
N-(4-bromo-3-fluorophenyl)-3-(oxolan-3-yl)benzamide
CID 167939993
3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]benzoic acid
CID 72871214
3-amino-1-[3-(oxan-4-yl)phenyl]propan-1-one
CID 117338436

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-oxolan-3-yl]benzoic acid?
The IUPAC name of 3-[(3S)-oxolan-3-yl]benzoic acid (CID 97055073) is 3-[(3S)-oxolan-3-yl]benzoic acid.
What is the SMILES notation for 3-[(3S)-oxolan-3-yl]benzoic acid?
The canonical SMILES for 3-[(3S)-oxolan-3-yl]benzoic acid is O=C(O)c1cccc([C@@H]2CCOC2)c1.
What is the InChIKey of 3-[(3S)-oxolan-3-yl]benzoic acid?
The InChIKey is BFDFXYGXUTXWQN-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H12O3/c12-11(13)9-3-1-2-8(6-9)10-4-5-14-7-10/h1-3,6,10H,4-5,7H2,(H,12,13)/t10-/m1/s1.
What are the key properties of 3-[(3S)-oxolan-3-yl]benzoic acid?
3-[(3S)-oxolan-3-yl]benzoic acid has a molecular weight of 192.21 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-oxolan-3-yl]benzoic acid is sourced from PubChem (CID 97055073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).