sodium 4-ethoxysulfonylbenzoic acid

C9H10NaO5S+ — CID 54601736

IUPACsodium 4-ethoxysulfonylbenzoic acid
SMILESCCOS(=O)(=O)c1ccc(C(=O)O)cc1.[Na+]
InChIInChI=1S/C9H10O5S.Na/c1-2-14-15(12,13)8-5-3-7(4-6-8)9(10)11;/h3-6H,2H2,1H3,(H,10,11);/q;+1
InChIKeyWKGCSUIAGOXMIQ-UHFFFAOYSA-N
MW253.23 g/mol
LogP-1.89
Rot. Bonds4

About sodium 4-ethoxysulfonylbenzoic acid

sodium 4-ethoxysulfonylbenzoic acid (PubChem CID 54601736) has the molecular formula C9H10NaO5S+ and a molecular weight of 253.23 g/mol. Its IUPAC name is sodium 4-ethoxysulfonylbenzoic acid.

Molecular Properties

Compound Namesodium 4-ethoxysulfonylbenzoic acid
PubChem CID54601736
Molecular FormulaC9H10NaO5S+
Molecular Weight253.23 g/mol
Exact Mass253.01
IUPAC Namesodium 4-ethoxysulfonylbenzoic acid
SMILESCCOS(=O)(=O)c1ccc(C(=O)O)cc1.[Na+]
InChIInChI=1S/C9H10O5S.Na/c1-2-14-15(12,13)8-5-3-7(4-6-8)9(10)11;/h3-6H,2H2,1H3,(H,10,11);/q;+1
InChIKeyWKGCSUIAGOXMIQ-UHFFFAOYSA-N
XLogP-1.89
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 5-1.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(hydroxymethyl)benzenesulfonate
CID 141309025
ethyl 4-acetamidobenzenesulfonate
CID 91726392
ethyl 4-fluorobenzenesulfonate
CID 15066302
4-carboxyoxysulfonylbenzoic acid
CID 174436261
3-ethoxysulfonyl-4-fluorobenzoic acid
CID 58969232
4-[5-(4-methylphenyl)sulfonyloxypentyl]benzoic acid
CID 146627340
4-(4-carboxyphenyl)sulfonylbenzoic acid;bis(tetraethylazanium)
CID 67781976
ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate
CID 159715992
ethyl 4-cyanobenzenesulfonate
CID 10878452
adamantane;ethyl 4-methylbenzenesulfonate
CID 175411135
4-(4-carboxyphenyl)sulfonylbenzoic acid;copper
CID 67782249
lithium 4-carboxybenzenesulfonate
CID 175581947

Frequently Asked Questions

What is the IUPAC name of sodium 4-ethoxysulfonylbenzoic acid?
The IUPAC name of sodium 4-ethoxysulfonylbenzoic acid (CID 54601736) is sodium 4-ethoxysulfonylbenzoic acid.
What is the SMILES notation for sodium 4-ethoxysulfonylbenzoic acid?
The canonical SMILES for sodium 4-ethoxysulfonylbenzoic acid is CCOS(=O)(=O)c1ccc(C(=O)O)cc1.[Na+].
What is the InChIKey of sodium 4-ethoxysulfonylbenzoic acid?
The InChIKey is WKGCSUIAGOXMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5S.Na/c1-2-14-15(12,13)8-5-3-7(4-6-8)9(10)11;/h3-6H,2H2,1H3,(H,10,11);/q;+1.
What are the key properties of sodium 4-ethoxysulfonylbenzoic acid?
sodium 4-ethoxysulfonylbenzoic acid has a molecular weight of 253.23 g/mol, XLogP of -1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-ethoxysulfonylbenzoic acid is sourced from PubChem (CID 54601736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).