sodium (2S)-2-(3-benzoylphenyl)propanoate

C16H13NaO3 — CID 67762789

IUPACsodium (2S)-2-(3-benzoylphenyl)propanoate
SMILESC[C@H](C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1.[Na+]
InChIInChI=1S/C16H14O3.Na/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;/h2-11H,1H3,(H,18,19);/q;+1/p-1/t11-;/m0./s1
InChIKeyOAPDLBHLMVYMCW-MERQFXBCSA-M
MW276.27 g/mol
LogP-1.23
Rot. Bonds4

About sodium (2S)-2-(3-benzoylphenyl)propanoate

sodium (2S)-2-(3-benzoylphenyl)propanoate (PubChem CID 67762789) has the molecular formula C16H13NaO3 and a molecular weight of 276.27 g/mol. Its IUPAC name is sodium (2S)-2-(3-benzoylphenyl)propanoate.

Molecular Properties

Compound Namesodium (2S)-2-(3-benzoylphenyl)propanoate
PubChem CID67762789
Molecular FormulaC16H13NaO3
Molecular Weight276.27 g/mol
Exact Mass276.08
IUPAC Namesodium (2S)-2-(3-benzoylphenyl)propanoate
SMILESC[C@H](C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1.[Na+]
InChIInChI=1S/C16H14O3.Na/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;/h2-11H,1H3,(H,18,19);/q;+1/p-1/t11-;/m0./s1
InChIKeyOAPDLBHLMVYMCW-MERQFXBCSA-M
XLogP-1.23
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 5-1.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-aminoethylideneazanium;2-(3-benzoylphenyl)propanoate
CID 158675776
(2S)-2-(3-benzoylphenyl)(113C)propanoic acid
CID 10706176
(2R)-2-(3-benzoylphenyl)propanoic acid;2-(3-benzoylphenyl)propanoic acid
CID 159553712
CID 66964934
CID 66964934
CID 157056025
CID 157056025
sodium;6-amino-2-azaniumylhexanoate;2-(3-benzoylphenyl)propanoate;2-(3-benzoylphenyl)propanoic acid
CID 163727242
2-(3-benzoylphenyl)propanoic acid;phenol
CID 161129325
2-(3-benzoylphenyl)-N,N-dimethylpropanamide
CID 3042316
propan-2-yl (2S)-2-(3-benzoylphenyl)propanoate
CID 129318918
2-(3-benzoylphenyl)propanoic acid;(E)-but-2-enedioic acid
CID 67837917
potassium 2-amino-2-(3-benzoylphenyl)acetate
CID 23717364
2-(3-benzoylphenyl)-3-methylbutanoic acid
CID 134119890

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-(3-benzoylphenyl)propanoate?
The IUPAC name of sodium (2S)-2-(3-benzoylphenyl)propanoate (CID 67762789) is sodium (2S)-2-(3-benzoylphenyl)propanoate.
What is the SMILES notation for sodium (2S)-2-(3-benzoylphenyl)propanoate?
The canonical SMILES for sodium (2S)-2-(3-benzoylphenyl)propanoate is C[C@H](C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1.[Na+].
What is the InChIKey of sodium (2S)-2-(3-benzoylphenyl)propanoate?
The InChIKey is OAPDLBHLMVYMCW-MERQFXBCSA-M. The full InChI is InChI=1S/C16H14O3.Na/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;/h2-11H,1H3,(H,18,19);/q;+1/p-1/t11-;/m0./s1.
What are the key properties of sodium (2S)-2-(3-benzoylphenyl)propanoate?
sodium (2S)-2-(3-benzoylphenyl)propanoate has a molecular weight of 276.27 g/mol, XLogP of -1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-(3-benzoylphenyl)propanoate is sourced from PubChem (CID 67762789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).