potassium 3-(2-hydroxyethoxycarbonyl)-5-sulfobenzoate

C10H9KO8S — CID 141132154

IUPACpotassium 3-(2-hydroxyethoxycarbonyl)-5-sulfobenzoate
SMILESO=C([O-])c1cc(C(=O)OCCO)cc(S(=O)(=O)O)c1.[K+]
InChIInChI=1S/C10H10O8S.K/c11-1-2-18-10(14)7-3-6(9(12)13)4-8(5-7)19(15,16)17;/h3-5,11H,1-2H2,(H,12,13)(H,15,16,17);/q;+1/p-1
InChIKeyAASJPTMJJMCSRE-UHFFFAOYSA-M
MW328.34 g/mol
LogP-4.55
Rot. Bonds5

About potassium 3-(2-hydroxyethoxycarbonyl)-5-sulfobenzoate

potassium 3-(2-hydroxyethoxycarbonyl)-5-sulfobenzoate (PubChem CID 141132154) has the molecular formula C10H9KO8S and a molecular weight of 328.34 g/mol. Its IUPAC name is potassium 3-(2-hydroxyethoxycarbonyl)-5-sulfobenzoate.

Molecular Properties

Compound Namepotassium 3-(2-hydroxyethoxycarbonyl)-5-sulfobenzoate
PubChem CID141132154
Molecular FormulaC10H9KO8S
Molecular Weight328.34 g/mol
Exact Mass327.97
IUPAC Namepotassium 3-(2-hydroxyethoxycarbonyl)-5-sulfobenzoate
SMILESO=C([O-])c1cc(C(=O)OCCO)cc(S(=O)(=O)O)c1.[K+]
InChIInChI=1S/C10H10O8S.K/c11-1-2-18-10(14)7-3-6(9(12)13)4-8(5-7)19(15,16)17;/h3-5,11H,1-2H2,(H,12,13)(H,15,16,17);/q;+1/p-1
InChIKeyAASJPTMJJMCSRE-UHFFFAOYSA-M
XLogP-4.55
TPSA141.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 5-4.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-5-sulfobenzoate
CID 18798115
CID 57489105
CID 57489105
3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonic acid;tetraphenylphosphanium
CID 87592821
potassium 3,5-disulfobenzoate
CID 163417377
lithium;3,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride
CID 174500034
potassium 3,5-bis(ethoxycarbonyl)benzenesulfonic acid
CID 23355943
3,5-bis[(3-fluoro-3-hydroxypropoxy)carbonyl]benzenesulfonic acid
CID 121444704
3,5-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]benzenesulfonate
CID 58982223
2-[3-(carboxymethoxycarbonyl)-5-sulfobenzoyl]oxyacetic acid
CID 54530923
3,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid
CID 22263417
3-hydroxy-5-(2-hydroxyethoxycarbonyl)benzoic acid
CID 126612228
3,5-bis(2-hydroxyethoxycarbonyl)benzenesulfonate;methyl(triphenyl)phosphanium
CID 159582931

Frequently Asked Questions

What is the IUPAC name of potassium 3-(2-hydroxyethoxycarbonyl)-5-sulfobenzoate?
The IUPAC name of potassium 3-(2-hydroxyethoxycarbonyl)-5-sulfobenzoate (CID 141132154) is potassium 3-(2-hydroxyethoxycarbonyl)-5-sulfobenzoate.
What is the SMILES notation for potassium 3-(2-hydroxyethoxycarbonyl)-5-sulfobenzoate?
The canonical SMILES for potassium 3-(2-hydroxyethoxycarbonyl)-5-sulfobenzoate is O=C([O-])c1cc(C(=O)OCCO)cc(S(=O)(=O)O)c1.[K+].
What is the InChIKey of potassium 3-(2-hydroxyethoxycarbonyl)-5-sulfobenzoate?
The InChIKey is AASJPTMJJMCSRE-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10O8S.K/c11-1-2-18-10(14)7-3-6(9(12)13)4-8(5-7)19(15,16)17;/h3-5,11H,1-2H2,(H,12,13)(H,15,16,17);/q;+1/p-1.
What are the key properties of potassium 3-(2-hydroxyethoxycarbonyl)-5-sulfobenzoate?
potassium 3-(2-hydroxyethoxycarbonyl)-5-sulfobenzoate has a molecular weight of 328.34 g/mol, XLogP of -4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-(2-hydroxyethoxycarbonyl)-5-sulfobenzoate is sourced from PubChem (CID 141132154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).