sodium;3-(hydroxymethyl)-4-(2-methylphenyl)benzoic acid;hydroxide

C15H15NaO4 — CID 67535329

IUPACsodium;3-(hydroxymethyl)-4-(2-methylphenyl)benzoic acid;hydroxide
SMILESCc1ccccc1-c1ccc(C(=O)O)cc1CO.[Na+].[OH-]
InChIInChI=1S/C15H14O3.Na.H2O/c1-10-4-2-3-5-13(10)14-7-6-11(15(17)18)8-12(14)9-16;;/h2-8,16H,9H2,1H3,(H,17,18);;1H2/q;+1;/p-1
InChIKeyCJOBLFKYPPKBHN-UHFFFAOYSA-M
MW282.27 g/mol
LogP-0.32
Rot. Bonds3

About sodium;3-(hydroxymethyl)-4-(2-methylphenyl)benzoic acid;hydroxide

sodium;3-(hydroxymethyl)-4-(2-methylphenyl)benzoic acid;hydroxide (PubChem CID 67535329) has the molecular formula C15H15NaO4 and a molecular weight of 282.27 g/mol. Its IUPAC name is sodium;3-(hydroxymethyl)-4-(2-methylphenyl)benzoic acid;hydroxide.

Molecular Properties

Compound Namesodium;3-(hydroxymethyl)-4-(2-methylphenyl)benzoic acid;hydroxide
PubChem CID67535329
Molecular FormulaC15H15NaO4
Molecular Weight282.27 g/mol
Exact Mass282.09
IUPAC Namesodium;3-(hydroxymethyl)-4-(2-methylphenyl)benzoic acid;hydroxide
SMILESCc1ccccc1-c1ccc(C(=O)O)cc1CO.[Na+].[OH-]
InChIInChI=1S/C15H14O3.Na.H2O/c1-10-4-2-3-5-13(10)14-7-6-11(15(17)18)8-12(14)9-16;;/h2-8,16H,9H2,1H3,(H,17,18);;1H2/q;+1;/p-1
InChIKeyCJOBLFKYPPKBHN-UHFFFAOYSA-M
XLogP-0.32
TPSA87.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium;3-(hydroxymethyl)-4-(2-methylphenyl)benzoic acid;hydroxide?
The IUPAC name of sodium;3-(hydroxymethyl)-4-(2-methylphenyl)benzoic acid;hydroxide (CID 67535329) is sodium;3-(hydroxymethyl)-4-(2-methylphenyl)benzoic acid;hydroxide.
What is the SMILES notation for sodium;3-(hydroxymethyl)-4-(2-methylphenyl)benzoic acid;hydroxide?
The canonical SMILES for sodium;3-(hydroxymethyl)-4-(2-methylphenyl)benzoic acid;hydroxide is Cc1ccccc1-c1ccc(C(=O)O)cc1CO.[Na+].[OH-].
What is the InChIKey of sodium;3-(hydroxymethyl)-4-(2-methylphenyl)benzoic acid;hydroxide?
The InChIKey is CJOBLFKYPPKBHN-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14O3.Na.H2O/c1-10-4-2-3-5-13(10)14-7-6-11(15(17)18)8-12(14)9-16;;/h2-8,16H,9H2,1H3,(H,17,18);;1H2/q;+1;/p-1.
What are the key properties of sodium;3-(hydroxymethyl)-4-(2-methylphenyl)benzoic acid;hydroxide?
sodium;3-(hydroxymethyl)-4-(2-methylphenyl)benzoic acid;hydroxide has a molecular weight of 282.27 g/mol, XLogP of -0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-(hydroxymethyl)-4-(2-methylphenyl)benzoic acid;hydroxide is sourced from PubChem (CID 67535329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).