sodium 4-chloro-2,5-dimethylbenzoate

C9H8ClNaO2 — CID 141218473

IUPACsodium 4-chloro-2,5-dimethylbenzoate
SMILESCc1cc(C(=O)[O-])c(C)cc1Cl.[Na+]
InChIInChI=1S/C9H9ClO2.Na/c1-5-4-8(10)6(2)3-7(5)9(11)12;/h3-4H,1-2H3,(H,11,12);/q;+1/p-1
InChIKeyCUMYCNMSKNFTBT-UHFFFAOYSA-M
MW206.60 g/mol
LogP-1.68
Rot. Bonds1

About sodium 4-chloro-2,5-dimethylbenzoate

sodium 4-chloro-2,5-dimethylbenzoate (PubChem CID 141218473) has the molecular formula C9H8ClNaO2 and a molecular weight of 206.60 g/mol. Its IUPAC name is sodium 4-chloro-2,5-dimethylbenzoate.

Molecular Properties

Compound Namesodium 4-chloro-2,5-dimethylbenzoate
PubChem CID141218473
Molecular FormulaC9H8ClNaO2
Molecular Weight206.60 g/mol
Exact Mass206.01
IUPAC Namesodium 4-chloro-2,5-dimethylbenzoate
SMILESCc1cc(C(=O)[O-])c(C)cc1Cl.[Na+]
InChIInChI=1S/C9H9ClO2.Na/c1-5-4-8(10)6(2)3-7(5)9(11)12;/h3-4H,1-2H3,(H,11,12);/q;+1/p-1
InChIKeyCUMYCNMSKNFTBT-UHFFFAOYSA-M
XLogP-1.68
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.60
LogP ≤ 5-1.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

sodium 2-carboxy-4-chloro-5-methylbenzoate
CID 169225016
2-amino-1-(4-chloro-2,5-dimethylphenyl)ethanone
CID 84774667
(4-chloro-2,5-dimethylphenyl)-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 66476290
sodium 2,3,4,5-tetramethylbenzoate
CID 139724708
5-chloro-2,4-dimethylbenzoyl chloride
CID 82633624
5-chloro-2,4-dimethylbenzamide
CID 82551019
2,4-dichloro-5-methylbenzoic acid;ethane
CID 145266813
2-methylbenzene-5-ide-1,4-dicarboxylate;yttrium
CID 59378860
(4-chloro-2,5-dimethylphenyl)-(5-methylfuran-3-yl)methanone
CID 114819640
(4-chloro-2,5-dimethylphenyl)-(3-chlorothiophen-2-yl)methanone
CID 80645435
(4-amino-3-chlorophenyl)-(4-chloro-2,5-dimethylphenyl)methanone
CID 82787494
(4-bromo-3-methylphenyl)-(4-chloro-2,5-dimethylphenyl)methanone
CID 113396681

Frequently Asked Questions

What is the IUPAC name of sodium 4-chloro-2,5-dimethylbenzoate?
The IUPAC name of sodium 4-chloro-2,5-dimethylbenzoate (CID 141218473) is sodium 4-chloro-2,5-dimethylbenzoate.
What is the SMILES notation for sodium 4-chloro-2,5-dimethylbenzoate?
The canonical SMILES for sodium 4-chloro-2,5-dimethylbenzoate is Cc1cc(C(=O)[O-])c(C)cc1Cl.[Na+].
What is the InChIKey of sodium 4-chloro-2,5-dimethylbenzoate?
The InChIKey is CUMYCNMSKNFTBT-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9ClO2.Na/c1-5-4-8(10)6(2)3-7(5)9(11)12;/h3-4H,1-2H3,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 4-chloro-2,5-dimethylbenzoate?
sodium 4-chloro-2,5-dimethylbenzoate has a molecular weight of 206.60 g/mol, XLogP of -1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-chloro-2,5-dimethylbenzoate is sourced from PubChem (CID 141218473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).