sodium 4-methylbenzoic acid

C8H8NaO2+ — CID 164511663

IUPACsodium 4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1.[Na+]
InChIInChI=1S/C8H8O2.Na/c1-6-2-4-7(5-3-6)8(9)10;/h2-5H,1H3,(H,9,10);/q;+1
InChIKeyGNCGTEQGBYYYBX-UHFFFAOYSA-N
MW159.14 g/mol
LogP-1.30
Rot. Bonds1

About sodium 4-methylbenzoic acid

sodium 4-methylbenzoic acid (PubChem CID 164511663) has the molecular formula C8H8NaO2+ and a molecular weight of 159.14 g/mol. Its IUPAC name is sodium 4-methylbenzoic acid.

Molecular Properties

Compound Namesodium 4-methylbenzoic acid
PubChem CID164511663
Molecular FormulaC8H8NaO2+
Molecular Weight159.14 g/mol
Exact Mass159.04
IUPAC Namesodium 4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1.[Na+]
InChIInChI=1S/C8H8O2.Na/c1-6-2-4-7(5-3-6)8(9)10;/h2-5H,1H3,(H,9,10);/q;+1
InChIKeyGNCGTEQGBYYYBX-UHFFFAOYSA-N
XLogP-1.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-1.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

alumane;4-methylbenzoic acid
CID 173230362
CID 158355468
CID 158355468
indigane;4-methylbenzoic acid
CID 173230327
cobalt;methane;4-methylbenzoic acid;terephthalic acid;1,4-xylene
CID 158793119
acetic acid;4-methylbenzoic acid
CID 68925030
benzoic acid;4-methylbenzoic acid
CID 71272637
4-methylbenzoic acid;molecular nitrogen;hydrochloride
CID 174650579
acetaldehyde;4-methylbenzoic acid
CID 88694515
acetonitrile;4-methylbenzoic acid
CID 174694292
4-[(4-methylphenyl)disulfanyl]benzoic acid
CID 137384713
4-[2-(4-methylphenyl)ethenyl]benzoic acid
CID 617184
4-methoxybenzoic acid;1-methoxy-4-methylbenzene
CID 18916324

Frequently Asked Questions

What is the IUPAC name of sodium 4-methylbenzoic acid?
The IUPAC name of sodium 4-methylbenzoic acid (CID 164511663) is sodium 4-methylbenzoic acid.
What is the SMILES notation for sodium 4-methylbenzoic acid?
The canonical SMILES for sodium 4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1.[Na+].
What is the InChIKey of sodium 4-methylbenzoic acid?
The InChIKey is GNCGTEQGBYYYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.Na/c1-6-2-4-7(5-3-6)8(9)10;/h2-5H,1H3,(H,9,10);/q;+1.
What are the key properties of sodium 4-methylbenzoic acid?
sodium 4-methylbenzoic acid has a molecular weight of 159.14 g/mol, XLogP of -1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-methylbenzoic acid is sourced from PubChem (CID 164511663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).