(2S,3S)-3-phenyloxirane-2-carboxylic acid

C9H8O3 — CID 906621

IUPAC(2S,3S)-3-phenyloxirane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@H]1c1ccccc1
InChIInChI=1S/C9H8O3/c10-9(11)8-7(12-8)6-4-2-1-3-5-6/h1-5,7-8H,(H,10,11)/t7-,8-/m0/s1
InChIKeyHALONVPKHYIEQU-YUMQZZPRSA-N
MW164.16 g/mol
LogP1.21
Rot. Bonds2

About (2S,3S)-3-phenyloxirane-2-carboxylic acid

(2S,3S)-3-phenyloxirane-2-carboxylic acid (PubChem CID 906621) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is (2S,3S)-3-phenyloxirane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-phenyloxirane-2-carboxylic acid
PubChem CID906621
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name(2S,3S)-3-phenyloxirane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@H]1c1ccccc1
InChIInChI=1S/C9H8O3/c10-9(11)8-7(12-8)6-4-2-1-3-5-6/h1-5,7-8H,(H,10,11)/t7-,8-/m0/s1
InChIKeyHALONVPKHYIEQU-YUMQZZPRSA-N
XLogP1.21
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 ≤ 51.21
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 (2S,3S)-3-phenyloxirane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-phenyloxirane-2-carboxylic acid (CID 906621) is (2S,3S)-3-phenyloxirane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-phenyloxirane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-phenyloxirane-2-carboxylic acid is O=C(O)[C@H]1O[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S)-3-phenyloxirane-2-carboxylic acid?
The InChIKey is HALONVPKHYIEQU-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H8O3/c10-9(11)8-7(12-8)6-4-2-1-3-5-6/h1-5,7-8H,(H,10,11)/t7-,8-/m0/s1.
What are the key properties of (2S,3S)-3-phenyloxirane-2-carboxylic acid?
(2S,3S)-3-phenyloxirane-2-carboxylic acid has a molecular weight of 164.16 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-phenyloxirane-2-carboxylic acid is sourced from PubChem (CID 906621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).