sodium 4-chloro-3,5-dimethylphenolate

C8H8ClNaO — CID 23668630

IUPACsodium 4-chloro-3,5-dimethylphenolate
SMILESCc1cc([O-])cc(C)c1Cl.[Na+]
InChIInChI=1S/C8H9ClO.Na/c1-5-3-7(10)4-6(2)8(5)9;/h3-4,10H,1-2H3;/q;+1/p-1
InChIKeyIUJGTVGVLAYVKG-UHFFFAOYSA-M
MW178.59 g/mol
LogP-0.97
Rot. Bonds

About sodium 4-chloro-3,5-dimethylphenolate

sodium 4-chloro-3,5-dimethylphenolate (PubChem CID 23668630) has the molecular formula C8H8ClNaO and a molecular weight of 178.59 g/mol. Its IUPAC name is sodium 4-chloro-3,5-dimethylphenolate.

Molecular Properties

Compound Namesodium 4-chloro-3,5-dimethylphenolate
PubChem CID23668630
Molecular FormulaC8H8ClNaO
Molecular Weight178.59 g/mol
Exact Mass178.02
IUPAC Namesodium 4-chloro-3,5-dimethylphenolate
SMILESCc1cc([O-])cc(C)c1Cl.[Na+]
InChIInChI=1S/C8H9ClO.Na/c1-5-3-7(10)4-6(2)8(5)9;/h3-4,10H,1-2H3;/q;+1/p-1
InChIKeyIUJGTVGVLAYVKG-UHFFFAOYSA-M
XLogP-0.97
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.59
LogP ≤ 5-0.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of sodium 4-chloro-3,5-dimethylphenolate?
The IUPAC name of sodium 4-chloro-3,5-dimethylphenolate (CID 23668630) is sodium 4-chloro-3,5-dimethylphenolate.
What is the SMILES notation for sodium 4-chloro-3,5-dimethylphenolate?
The canonical SMILES for sodium 4-chloro-3,5-dimethylphenolate is Cc1cc([O-])cc(C)c1Cl.[Na+].
What is the InChIKey of sodium 4-chloro-3,5-dimethylphenolate?
The InChIKey is IUJGTVGVLAYVKG-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9ClO.Na/c1-5-3-7(10)4-6(2)8(5)9;/h3-4,10H,1-2H3;/q;+1/p-1.
What are the key properties of sodium 4-chloro-3,5-dimethylphenolate?
sodium 4-chloro-3,5-dimethylphenolate has a molecular weight of 178.59 g/mol, XLogP of -0.97, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-chloro-3,5-dimethylphenolate is sourced from PubChem (CID 23668630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).