potassium 3,5-bis(ethoxycarbonyl)benzenesulfonic acid

C12H14KO7S+ — CID 23355943

IUPACpotassium 3,5-bis(ethoxycarbonyl)benzenesulfonic acid
SMILESCCOC(=O)c1cc(C(=O)OCC)cc(S(=O)(=O)O)c1.[K+]
InChIInChI=1S/C12H14O7S.K/c1-3-18-11(13)8-5-9(12(14)19-4-2)7-10(6-8)20(15,16)17;/h5-7H,3-4H2,1-2H3,(H,15,16,17);/q;+1
InChIKeyXWXDGNYEEWSXID-UHFFFAOYSA-N
MW341.40 g/mol
LogP-1.71
Rot. Bonds5

About potassium 3,5-bis(ethoxycarbonyl)benzenesulfonic acid

potassium 3,5-bis(ethoxycarbonyl)benzenesulfonic acid (PubChem CID 23355943) has the molecular formula C12H14KO7S+ and a molecular weight of 341.40 g/mol. Its IUPAC name is potassium 3,5-bis(ethoxycarbonyl)benzenesulfonic acid.

Molecular Properties

Compound Namepotassium 3,5-bis(ethoxycarbonyl)benzenesulfonic acid
PubChem CID23355943
Molecular FormulaC12H14KO7S+
Molecular Weight341.40 g/mol
Exact Mass341.01
IUPAC Namepotassium 3,5-bis(ethoxycarbonyl)benzenesulfonic acid
SMILESCCOC(=O)c1cc(C(=O)OCC)cc(S(=O)(=O)O)c1.[K+]
InChIInChI=1S/C12H14O7S.K/c1-3-18-11(13)8-5-9(12(14)19-4-2)7-10(6-8)20(15,16)17;/h5-7H,3-4H2,1-2H3,(H,15,16,17);/q;+1
InChIKeyXWXDGNYEEWSXID-UHFFFAOYSA-N
XLogP-1.71
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 5-1.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze potassium 3,5-bis(ethoxycarbonyl)benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

lithium;3,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride
CID 174500034
3-chlorosulfonyl-5-ethoxycarbonylbenzoic acid
CID 87513619
3,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid
CID 22263417
2-[3-(carboxymethoxycarbonyl)-5-sulfobenzoyl]oxyacetic acid
CID 54530923
CID 57489105
CID 57489105
potassium 3-(2-hydroxyethoxycarbonyl)-5-sulfobenzoate
CID 141132154
tetrakis(barium(2+));3,5-bis(methoxycarbonyl)benzenesulfonic acid;hydride
CID 173010443
3,5-bis[(tetramethyl-λ5-phosphanyl)oxycarbonyl]benzenesulfonic acid
CID 141238931
3-hepta-2,4-dienoxycarbonyl-5-sulfobenzoic acid
CID 175022362
ethyl 3-chlorosulfonyl-5-methylsulfonylbenzoate
CID 43436771
3,5-bis[(3-fluoro-3-hydroxypropoxy)carbonyl]benzenesulfonic acid
CID 121444704
3,5-bis(prop-1-ynoxycarbonyl)benzenesulfonic acid
CID 59993868

Frequently Asked Questions

What is the IUPAC name of potassium 3,5-bis(ethoxycarbonyl)benzenesulfonic acid?
The IUPAC name of potassium 3,5-bis(ethoxycarbonyl)benzenesulfonic acid (CID 23355943) is potassium 3,5-bis(ethoxycarbonyl)benzenesulfonic acid.
What is the SMILES notation for potassium 3,5-bis(ethoxycarbonyl)benzenesulfonic acid?
The canonical SMILES for potassium 3,5-bis(ethoxycarbonyl)benzenesulfonic acid is CCOC(=O)c1cc(C(=O)OCC)cc(S(=O)(=O)O)c1.[K+].
What is the InChIKey of potassium 3,5-bis(ethoxycarbonyl)benzenesulfonic acid?
The InChIKey is XWXDGNYEEWSXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O7S.K/c1-3-18-11(13)8-5-9(12(14)19-4-2)7-10(6-8)20(15,16)17;/h5-7H,3-4H2,1-2H3,(H,15,16,17);/q;+1.
What are the key properties of potassium 3,5-bis(ethoxycarbonyl)benzenesulfonic acid?
potassium 3,5-bis(ethoxycarbonyl)benzenesulfonic acid has a molecular weight of 341.40 g/mol, XLogP of -1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3,5-bis(ethoxycarbonyl)benzenesulfonic acid is sourced from PubChem (CID 23355943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).