sodium 3-acetylphenolate

C8H7NaO2 — CID 23687390

IUPACsodium 3-acetylphenolate
SMILESCC(=O)c1cccc([O-])c1.[Na+]
InChIInChI=1S/C8H8O2.Na/c1-6(9)7-3-2-4-8(10)5-7;/h2-5,10H,1H3;/q;+1/p-1
InChIKeyHLWRIVITPPTPEV-UHFFFAOYSA-M
MW158.13 g/mol
LogP-2.03
Rot. Bonds1

About sodium 3-acetylphenolate

sodium 3-acetylphenolate (PubChem CID 23687390) has the molecular formula C8H7NaO2 and a molecular weight of 158.13 g/mol. Its IUPAC name is sodium 3-acetylphenolate.

Molecular Properties

Compound Namesodium 3-acetylphenolate
PubChem CID23687390
Molecular FormulaC8H7NaO2
Molecular Weight158.13 g/mol
Exact Mass158.03
IUPAC Namesodium 3-acetylphenolate
SMILESCC(=O)c1cccc([O-])c1.[Na+]
InChIInChI=1S/C8H8O2.Na/c1-6(9)7-3-2-4-8(10)5-7;/h2-5,10H,1H3;/q;+1/p-1
InChIKeyHLWRIVITPPTPEV-UHFFFAOYSA-M
XLogP-2.03
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.13
LogP ≤ 5-2.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

sodium 3-(ditert-butylcarbamoyl)phenolate
CID 68983551
sodium;3-acetylbenzenesulfonic acid;hydride
CID 173448787
1-(3-trimethylsilyloxyphenyl)ethanone
CID 606413
1-(3-hydroperoxyphenyl)ethanone
CID 21289599
methyl 3-acetylbenzoate
CID 15094405
ethane;1-(3-methylphenyl)ethanone;molecular hydrogen
CID 143647766
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
2,5-diacetylbenzaldehyde
CID 143109306
1-(3-acetylphenyl)propan-2-one
CID 12950417
1-[3-(sulfanylmethyl)phenyl]ethanone
CID 56991195
1-[3-(thietan-3-yl)phenyl]ethanone
CID 84664307
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484

Frequently Asked Questions

What is the IUPAC name of sodium 3-acetylphenolate?
The IUPAC name of sodium 3-acetylphenolate (CID 23687390) is sodium 3-acetylphenolate.
What is the SMILES notation for sodium 3-acetylphenolate?
The canonical SMILES for sodium 3-acetylphenolate is CC(=O)c1cccc([O-])c1.[Na+].
What is the InChIKey of sodium 3-acetylphenolate?
The InChIKey is HLWRIVITPPTPEV-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O2.Na/c1-6(9)7-3-2-4-8(10)5-7;/h2-5,10H,1H3;/q;+1/p-1.
What are the key properties of sodium 3-acetylphenolate?
sodium 3-acetylphenolate has a molecular weight of 158.13 g/mol, XLogP of -2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-acetylphenolate is sourced from PubChem (CID 23687390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).