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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Related Compounds

cesium 2-ethenylbenzenesulfonate
CID 87464479
sodium;2-ethenyl-3-methylbenzenesulfonate;hydrate
CID 141296365
3-ethenyl-2-[(2-ethenyl-6-sulfophenyl)methyl]benzenesulfonic acid
CID 87493292
1-ethenyl-2-ethyl-3-prop-1-enylbenzene
CID 90726745
potassium 5,6-diethylnaphthalene-1-sulfonate
CID 101322426
3-ethenyl-2-ethylbenzoic acid
CID 70289721
sodium 2,3-dihexylbenzenesulfonate
CID 122611048
1,2-bis(ethenyl)benzene;1-ethenyl-2-ethylbenzene
CID 18622340
1,3-bis(ethenyl)-2-ethylbenzene;prop-1-en-2-ylbenzene
CID 173010088
sodium 2,3,4-tris(prop-2-enyl)benzenesulfonate
CID 88829241
azane;1-ethenyl-2,3,4-triethylbenzene;hydrochloride
CID 175185911
2-ethenylbenzenesulfonic acid;3-ethylpentan-3-amine
CID 173333892

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).