sodium 4-ethylbenzenesulfonate

C8H9NaO3S — CID 23675352

IUPACsodium 4-ethylbenzenesulfonate
SMILESCCc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C8H10O3S.Na/c1-2-7-3-5-8(6-4-7)12(9,10)11;/h3-6H,2H2,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyLLELGQVCQVOGMA-UHFFFAOYSA-M
MW208.21 g/mol
LogP-1.84
Rot. Bonds2

About sodium 4-ethylbenzenesulfonate

sodium 4-ethylbenzenesulfonate (PubChem CID 23675352) has the molecular formula C8H9NaO3S and a molecular weight of 208.21 g/mol. Its IUPAC name is sodium 4-ethylbenzenesulfonate.

Molecular Properties

Compound Namesodium 4-ethylbenzenesulfonate
PubChem CID23675352
Molecular FormulaC8H9NaO3S
Molecular Weight208.21 g/mol
Exact Mass208.02
IUPAC Namesodium 4-ethylbenzenesulfonate
SMILESCCc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C8H10O3S.Na/c1-2-7-3-5-8(6-4-7)12(9,10)11;/h3-6H,2H2,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyLLELGQVCQVOGMA-UHFFFAOYSA-M
XLogP-1.84
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 5-1.84
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 4-ethylbenzenesulfonate?
The IUPAC name of sodium 4-ethylbenzenesulfonate (CID 23675352) is sodium 4-ethylbenzenesulfonate.
What is the SMILES notation for sodium 4-ethylbenzenesulfonate?
The canonical SMILES for sodium 4-ethylbenzenesulfonate is CCc1ccc(S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-ethylbenzenesulfonate?
The InChIKey is LLELGQVCQVOGMA-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10O3S.Na/c1-2-7-3-5-8(6-4-7)12(9,10)11;/h3-6H,2H2,1H3,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 4-ethylbenzenesulfonate?
sodium 4-ethylbenzenesulfonate has a molecular weight of 208.21 g/mol, XLogP of -1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-ethylbenzenesulfonate is sourced from PubChem (CID 23675352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).