(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carboxylic acid

C15H10ClFO3 — CID 71406332

IUPAC(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carboxylic acid
SMILESO=C(O)[C@@]1(c2ccc(F)cc2)O[C@H]1c1ccccc1Cl
InChIInChI=1S/C15H10ClFO3/c16-12-4-2-1-3-11(12)13-15(20-13,14(18)19)9-5-7-10(17)8-6-9/h1-8,13H,(H,18,19)/t13-,15-/m0/s1
InChIKeySNPLDPAJZAMTJV-ZFWWWQNUSA-N
MW292.69 g/mol
LogP3.53
Rot. Bonds3

About (2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carboxylic acid

(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carboxylic acid (PubChem CID 71406332) has the molecular formula C15H10ClFO3 and a molecular weight of 292.69 g/mol. Its IUPAC name is (2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carboxylic acid
PubChem CID71406332
Molecular FormulaC15H10ClFO3
Molecular Weight292.69 g/mol
Exact Mass292.03
IUPAC Name(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carboxylic acid
SMILESO=C(O)[C@@]1(c2ccc(F)cc2)O[C@H]1c1ccccc1Cl
InChIInChI=1S/C15H10ClFO3/c16-12-4-2-1-3-11(12)13-15(20-13,14(18)19)9-5-7-10(17)8-6-9/h1-8,13H,(H,18,19)/t13-,15-/m0/s1
InChIKeySNPLDPAJZAMTJV-ZFWWWQNUSA-N
XLogP3.53
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.69
LogP ≤ 53.53
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-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carboxylic acid (CID 71406332) is (2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carboxylic acid is O=C(O)[C@@]1(c2ccc(F)cc2)O[C@H]1c1ccccc1Cl.
What is the InChIKey of (2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carboxylic acid?
The InChIKey is SNPLDPAJZAMTJV-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H10ClFO3/c16-12-4-2-1-3-11(12)13-15(20-13,14(18)19)9-5-7-10(17)8-6-9/h1-8,13H,(H,18,19)/t13-,15-/m0/s1.
What are the key properties of (2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carboxylic acid?
(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carboxylic acid has a molecular weight of 292.69 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carboxylic acid is sourced from PubChem (CID 71406332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).