sodium 3-ethenyl-2-ethylbenzenesulfonate

C10H11NaO3S — CID 88933140

IUPACsodium 3-ethenyl-2-ethylbenzenesulfonate
SMILESC=Cc1cccc(S(=O)(=O)[O-])c1CC.[Na+]
InChIInChI=1S/C10H12O3S.Na/c1-3-8-6-5-7-10(9(8)4-2)14(11,12)13;/h3,5-7H,1,4H2,2H3,(H,11,12,13);/q;+1/p-1
InChIKeyKWULRXVFUMUQIR-UHFFFAOYSA-M
MW234.25 g/mol
LogP-1.20
Rot. Bonds3

About sodium 3-ethenyl-2-ethylbenzenesulfonate

sodium 3-ethenyl-2-ethylbenzenesulfonate (PubChem CID 88933140) has the molecular formula C10H11NaO3S and a molecular weight of 234.25 g/mol. Its IUPAC name is sodium 3-ethenyl-2-ethylbenzenesulfonate.

Molecular Properties

Compound Namesodium 3-ethenyl-2-ethylbenzenesulfonate
PubChem CID88933140
Molecular FormulaC10H11NaO3S
Molecular Weight234.25 g/mol
Exact Mass234.03
IUPAC Namesodium 3-ethenyl-2-ethylbenzenesulfonate
SMILESC=Cc1cccc(S(=O)(=O)[O-])c1CC.[Na+]
InChIInChI=1S/C10H12O3S.Na/c1-3-8-6-5-7-10(9(8)4-2)14(11,12)13;/h3,5-7H,1,4H2,2H3,(H,11,12,13);/q;+1/p-1
InChIKeyKWULRXVFUMUQIR-UHFFFAOYSA-M
XLogP-1.20
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 5-1.20
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 3-ethenyl-2-ethylbenzenesulfonate?
The IUPAC name of sodium 3-ethenyl-2-ethylbenzenesulfonate (CID 88933140) is sodium 3-ethenyl-2-ethylbenzenesulfonate.
What is the SMILES notation for sodium 3-ethenyl-2-ethylbenzenesulfonate?
The canonical SMILES for sodium 3-ethenyl-2-ethylbenzenesulfonate is C=Cc1cccc(S(=O)(=O)[O-])c1CC.[Na+].
What is the InChIKey of sodium 3-ethenyl-2-ethylbenzenesulfonate?
The InChIKey is KWULRXVFUMUQIR-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12O3S.Na/c1-3-8-6-5-7-10(9(8)4-2)14(11,12)13;/h3,5-7H,1,4H2,2H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 3-ethenyl-2-ethylbenzenesulfonate?
sodium 3-ethenyl-2-ethylbenzenesulfonate has a molecular weight of 234.25 g/mol, XLogP of -1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-ethenyl-2-ethylbenzenesulfonate is sourced from PubChem (CID 88933140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).