4-[(2S)-oxiran-2-yl]benzoic acid

C9H8O3 — CID 86313476

IUPAC4-[(2S)-oxiran-2-yl]benzoic acid
SMILESO=C(O)c1ccc([C@H]2CO2)cc1
InChIInChI=1S/C9H8O3/c10-9(11)7-3-1-6(2-4-7)8-5-12-8/h1-4,8H,5H2,(H,10,11)/t8-/m1/s1
InChIKeyVCZAQQDKQNHPDZ-MRVPVSSYSA-N
MW164.16 g/mol
LogP1.46
Rot. Bonds2

About 4-[(2S)-oxiran-2-yl]benzoic acid

4-[(2S)-oxiran-2-yl]benzoic acid (PubChem CID 86313476) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is 4-[(2S)-oxiran-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S)-oxiran-2-yl]benzoic acid
PubChem CID86313476
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name4-[(2S)-oxiran-2-yl]benzoic acid
SMILESO=C(O)c1ccc([C@H]2CO2)cc1
InChIInChI=1S/C9H8O3/c10-9(11)7-3-1-6(2-4-7)8-5-12-8/h1-4,8H,5H2,(H,10,11)/t8-/m1/s1
InChIKeyVCZAQQDKQNHPDZ-MRVPVSSYSA-N
XLogP1.46
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-oxiran-2-yl]benzoic acid?
The IUPAC name of 4-[(2S)-oxiran-2-yl]benzoic acid (CID 86313476) is 4-[(2S)-oxiran-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2S)-oxiran-2-yl]benzoic acid?
The canonical SMILES for 4-[(2S)-oxiran-2-yl]benzoic acid is O=C(O)c1ccc([C@H]2CO2)cc1.
What is the InChIKey of 4-[(2S)-oxiran-2-yl]benzoic acid?
The InChIKey is VCZAQQDKQNHPDZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H8O3/c10-9(11)7-3-1-6(2-4-7)8-5-12-8/h1-4,8H,5H2,(H,10,11)/t8-/m1/s1.
What are the key properties of 4-[(2S)-oxiran-2-yl]benzoic acid?
4-[(2S)-oxiran-2-yl]benzoic acid has a molecular weight of 164.16 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-oxiran-2-yl]benzoic acid is sourced from PubChem (CID 86313476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).