sodium 2,4,6-trimethylbenzenesulfonate

C9H11NaO3S — CID 23661859

IUPACsodium 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)[O-])c(C)c1.[Na+]
InChIInChI=1S/C9H12O3S.Na/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;/h4-5H,1-3H3,(H,10,11,12);/q;+1/p-1
InChIKeyAOJUNZYQOYSGHT-UHFFFAOYSA-M
MW222.24 g/mol
LogP-1.48
Rot. Bonds1

About sodium 2,4,6-trimethylbenzenesulfonate

sodium 2,4,6-trimethylbenzenesulfonate (PubChem CID 23661859) has the molecular formula C9H11NaO3S and a molecular weight of 222.24 g/mol. Its IUPAC name is sodium 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Namesodium 2,4,6-trimethylbenzenesulfonate
PubChem CID23661859
Molecular FormulaC9H11NaO3S
Molecular Weight222.24 g/mol
Exact Mass222.03
IUPAC Namesodium 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)[O-])c(C)c1.[Na+]
InChIInChI=1S/C9H12O3S.Na/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;/h4-5H,1-3H3,(H,10,11,12);/q;+1/p-1
InChIKeyAOJUNZYQOYSGHT-UHFFFAOYSA-M
XLogP-1.48
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 5-1.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of sodium 2,4,6-trimethylbenzenesulfonate (CID 23661859) is sodium 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for sodium 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for sodium 2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.[Na+].
What is the InChIKey of sodium 2,4,6-trimethylbenzenesulfonate?
The InChIKey is AOJUNZYQOYSGHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O3S.Na/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;/h4-5H,1-3H3,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 2,4,6-trimethylbenzenesulfonate?
sodium 2,4,6-trimethylbenzenesulfonate has a molecular weight of 222.24 g/mol, XLogP of -1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 23661859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).