sodium (2R,3R)-3-phenyloxirane-2-carboxylate

C9H7NaO3 — CID 23681615

IUPACsodium (2R,3R)-3-phenyloxirane-2-carboxylate
SMILESO=C([O-])[C@@H]1O[C@@H]1c1ccccc1.[Na+]
InChIInChI=1S/C9H8O3.Na/c10-9(11)8-7(12-8)6-4-2-1-3-5-6;/h1-5,7-8H,(H,10,11);/q;+1/p-1/t7-,8-;/m1./s1
InChIKeyKBWMXVOEMPUTPU-SCLLHFNJSA-M
MW186.14 g/mol
LogP-3.12
Rot. Bonds2

About sodium (2R,3R)-3-phenyloxirane-2-carboxylate

sodium (2R,3R)-3-phenyloxirane-2-carboxylate (PubChem CID 23681615) has the molecular formula C9H7NaO3 and a molecular weight of 186.14 g/mol. Its IUPAC name is sodium (2R,3R)-3-phenyloxirane-2-carboxylate.

Molecular Properties

Compound Namesodium (2R,3R)-3-phenyloxirane-2-carboxylate
PubChem CID23681615
Molecular FormulaC9H7NaO3
Molecular Weight186.14 g/mol
Exact Mass186.03
IUPAC Namesodium (2R,3R)-3-phenyloxirane-2-carboxylate
SMILESO=C([O-])[C@@H]1O[C@@H]1c1ccccc1.[Na+]
InChIInChI=1S/C9H8O3.Na/c10-9(11)8-7(12-8)6-4-2-1-3-5-6;/h1-5,7-8H,(H,10,11);/q;+1/p-1/t7-,8-;/m1./s1
InChIKeyKBWMXVOEMPUTPU-SCLLHFNJSA-M
XLogP-3.12
TPSA52.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.14
LogP ≤ 5-3.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-phenyloxirane-2-carboxylic acid
CID 906621
CID 131880928
CID 131880928
potassium 3-phenyloxirane-2-carboxylic acid
CID 54603648
sodium 2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 23688231
(2R,3S)-3-phenyloxirane-2-carboxamide
CID 10931765
(2S,3S)-3-phenyloxirane-2-carbonyl chloride
CID 45081515
potassium (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 23702120
potassium (2R,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 139621521
phenyl-[(2S,3R)-3-phenyloxiran-2-yl]methanone
CID 728561
[(2S,3R)-3-[4-[(2S,3S)-3-benzoyloxiran-2-yl]phenyl]oxiran-2-yl]-phenylmethanone
CID 135504692
(2-hydroxyphenyl)-(3-phenyloxiran-2-yl)methanone
CID 578625
(2-methylphenyl)-[(2S,3S)-3-phenyloxiran-2-yl]methanone
CID 94036635

Frequently Asked Questions

What is the IUPAC name of sodium (2R,3R)-3-phenyloxirane-2-carboxylate?
The IUPAC name of sodium (2R,3R)-3-phenyloxirane-2-carboxylate (CID 23681615) is sodium (2R,3R)-3-phenyloxirane-2-carboxylate.
What is the SMILES notation for sodium (2R,3R)-3-phenyloxirane-2-carboxylate?
The canonical SMILES for sodium (2R,3R)-3-phenyloxirane-2-carboxylate is O=C([O-])[C@@H]1O[C@@H]1c1ccccc1.[Na+].
What is the InChIKey of sodium (2R,3R)-3-phenyloxirane-2-carboxylate?
The InChIKey is KBWMXVOEMPUTPU-SCLLHFNJSA-M. The full InChI is InChI=1S/C9H8O3.Na/c10-9(11)8-7(12-8)6-4-2-1-3-5-6;/h1-5,7-8H,(H,10,11);/q;+1/p-1/t7-,8-;/m1./s1.
What are the key properties of sodium (2R,3R)-3-phenyloxirane-2-carboxylate?
sodium (2R,3R)-3-phenyloxirane-2-carboxylate has a molecular weight of 186.14 g/mol, XLogP of -3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2R,3R)-3-phenyloxirane-2-carboxylate is sourced from PubChem (CID 23681615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).