3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-3-amine;hydrate

C12H14N2O7S — CID 139060249

IUPAC3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-3-amine;hydrate
SMILESNc1ccc[nH+]c1.O.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O
InChIInChI=1S/C7H6O6S.C5H6N2.H2O/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;6-5-2-1-3-7-4-5;/h1-3,8H,(H,9,10)(H,11,12,13);1-4H,6H2;1H2
InChIKeySCTWZEUURXOQLB-UHFFFAOYSA-N
MW330.32 g/mol
LogP-0.75
Rot. Bonds2

About 3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-3-amine;hydrate

3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-3-amine;hydrate (PubChem CID 139060249) has the molecular formula C12H14N2O7S and a molecular weight of 330.32 g/mol. Its IUPAC name is 3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-3-amine;hydrate.

Molecular Properties

Compound Name3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-3-amine;hydrate
PubChem CID139060249
Molecular FormulaC12H14N2O7S
Molecular Weight330.32 g/mol
Exact Mass330.05
IUPAC Name3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-3-amine;hydrate
SMILESNc1ccc[nH+]c1.O.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O
InChIInChI=1S/C7H6O6S.C5H6N2.H2O/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;6-5-2-1-3-7-4-5;/h1-3,8H,(H,9,10)(H,11,12,13);1-4H,6H2;1H2
InChIKeySCTWZEUURXOQLB-UHFFFAOYSA-N
XLogP-0.75
TPSA186.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Hydroxy-5-sulfobenzoic acid--2-(1H-indol-3-yl)-N-methylethan-1-amine (1/1)
CID 52630
Indole, 3-(2-(dimethylamino)ethyl)-, sulfosalicylate
CID 58944
2-Hydroxy-5-[[4-(pyridin-3-ylsulfamoyl)phenyl]diazenyl]benzoic acid
CID 135922442
5-[[6-(2-Carboxyethylcarbamoyl)-3-pyridinyl]sulfamoyl]-2-hydroxybenzoic acid
CID 168285634
3-(Methylamino)pyridyl salicylate
CID 3081129
2-Methoxy-5-(pyridin-3-ylsulfamoyl)benzoic acid
CID 711314
5-(N-ethylsulfamoyl)-2-methoxy-N-(pyridin-3-yl)benzamide
CID 16463104
2-Hydroxybenzoic acid--pyridine (1/1)
CID 54723183
Pyridinium 5-sulfosalicylate
CID 129880763
2,3-Diaminopyridinium salicylate
CID 139082277
4-Fluoro-2-hydroxy-5-[(5-prop-2-enyl-3-pyridinyl)sulfamoyl]benzamide
CID 138473082
2-Hydroxy-5-(pyridin-4-ylsulfamoyl)benzoic acid
CID 4847495

Frequently Asked Questions

What is the IUPAC name of 3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-3-amine;hydrate?
The IUPAC name of 3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-3-amine;hydrate (CID 139060249) is 3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-3-amine;hydrate.
What is the SMILES notation for 3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-3-amine;hydrate?
The canonical SMILES for 3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-3-amine;hydrate is Nc1ccc[nH+]c1.O.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.
What is the InChIKey of 3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-3-amine;hydrate?
The InChIKey is SCTWZEUURXOQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O6S.C5H6N2.H2O/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;6-5-2-1-3-7-4-5;/h1-3,8H,(H,9,10)(H,11,12,13);1-4H,6H2;1H2.
What are the key properties of 3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-3-amine;hydrate?
3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-3-amine;hydrate has a molecular weight of 330.32 g/mol, XLogP of -0.75, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxy-4-hydroxybenzenesulfonate;pyridin-1-ium-3-amine;hydrate is sourced from PubChem (CID 139060249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).