sodium;acetic acid;4-chloro-2-methylphenolate

C9H10ClNaO3 — CID 160962675

IUPACsodium;acetic acid;4-chloro-2-methylphenolate
SMILESCC(=O)O.Cc1cc(Cl)ccc1[O-].[Na+]
InChIInChI=1S/C7H7ClO.C2H4O2.Na/c1-5-4-6(8)2-3-7(5)9;1-2(3)4;/h2-4,9H,1H3;1H3,(H,3,4);/q;;+1/p-1
InChIKeyDENOGLMXDRUHHP-UHFFFAOYSA-M
MW224.62 g/mol
LogP-1.18
Rot. Bonds

About sodium;acetic acid;4-chloro-2-methylphenolate

sodium;acetic acid;4-chloro-2-methylphenolate (PubChem CID 160962675) has the molecular formula C9H10ClNaO3 and a molecular weight of 224.62 g/mol. Its IUPAC name is sodium;acetic acid;4-chloro-2-methylphenolate.

Molecular Properties

Compound Namesodium;acetic acid;4-chloro-2-methylphenolate
PubChem CID160962675
Molecular FormulaC9H10ClNaO3
Molecular Weight224.62 g/mol
Exact Mass224.02
IUPAC Namesodium;acetic acid;4-chloro-2-methylphenolate
SMILESCC(=O)O.Cc1cc(Cl)ccc1[O-].[Na+]
InChIInChI=1S/C7H7ClO.C2H4O2.Na/c1-5-4-6(8)2-3-7(5)9;1-2(3)4;/h2-4,9H,1H3;1H3,(H,3,4);/q;;+1/p-1
InChIKeyDENOGLMXDRUHHP-UHFFFAOYSA-M
XLogP-1.18
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.62
LogP ≤ 5-1.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of sodium;acetic acid;4-chloro-2-methylphenolate?
The IUPAC name of sodium;acetic acid;4-chloro-2-methylphenolate (CID 160962675) is sodium;acetic acid;4-chloro-2-methylphenolate.
What is the SMILES notation for sodium;acetic acid;4-chloro-2-methylphenolate?
The canonical SMILES for sodium;acetic acid;4-chloro-2-methylphenolate is CC(=O)O.Cc1cc(Cl)ccc1[O-].[Na+].
What is the InChIKey of sodium;acetic acid;4-chloro-2-methylphenolate?
The InChIKey is DENOGLMXDRUHHP-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7ClO.C2H4O2.Na/c1-5-4-6(8)2-3-7(5)9;1-2(3)4;/h2-4,9H,1H3;1H3,(H,3,4);/q;;+1/p-1.
What are the key properties of sodium;acetic acid;4-chloro-2-methylphenolate?
sodium;acetic acid;4-chloro-2-methylphenolate has a molecular weight of 224.62 g/mol, XLogP of -1.18, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;acetic acid;4-chloro-2-methylphenolate is sourced from PubChem (CID 160962675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).