3-carboxy-4-hydroxybenzenesulfonate;quinolin-1-ium-8-ol;hydrate

C16H15NO8S — CID 139059299

IUPAC3-carboxy-4-hydroxybenzenesulfonate;quinolin-1-ium-8-ol;hydrate
SMILESO.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.Oc1cccc2ccc[nH+]c12
InChIInChI=1S/C9H7NO.C7H6O6S.H2O/c11-8-5-1-3-7-4-2-6-10-9(7)8;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;/h1-6,11H;1-3,8H,(H,9,10)(H,11,12,13);1H2
InChIKeyCGHAUGVPUWPZJL-UHFFFAOYSA-N
MW381.36 g/mol
LogP0.53
Rot. Bonds2

About 3-carboxy-4-hydroxybenzenesulfonate;quinolin-1-ium-8-ol;hydrate

3-carboxy-4-hydroxybenzenesulfonate;quinolin-1-ium-8-ol;hydrate (PubChem CID 139059299) has the molecular formula C16H15NO8S and a molecular weight of 381.36 g/mol. Its IUPAC name is 3-carboxy-4-hydroxybenzenesulfonate;quinolin-1-ium-8-ol;hydrate.

Molecular Properties

Compound Name3-carboxy-4-hydroxybenzenesulfonate;quinolin-1-ium-8-ol;hydrate
PubChem CID139059299
Molecular FormulaC16H15NO8S
Molecular Weight381.36 g/mol
Exact Mass381.05
IUPAC Name3-carboxy-4-hydroxybenzenesulfonate;quinolin-1-ium-8-ol;hydrate
SMILESO.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.Oc1cccc2ccc[nH+]c12
InChIInChI=1S/C9H7NO.C7H6O6S.H2O/c11-8-5-1-3-7-4-2-6-10-9(7)8;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;/h1-6,11H;1-3,8H,(H,9,10)(H,11,12,13);1H2
InChIKeyCGHAUGVPUWPZJL-UHFFFAOYSA-N
XLogP0.53
TPSA180.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 50.53
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

8-Hydroxyquinoline salicylate
CID 142766
2-Hydroxy-5-(quinolin-8-ylsulfonylamino)benzoic acid
CID 975253
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
Quinolinium, 8-hydroxy-1-methyl-, salicylate
CID 54702984
4-Aminosalicylic acid oxine
CID 171131
8-Hydroxy-5-sulfoquinoline-7-carboxylic acid
CID 377519
3-Hydroxy-4-(quinolin-6-ylsulfonylamino)benzoic acid
CID 137985574
Einecs 262-629-9
CID 6454133
sodium 7-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]carbamoyl]-8-hydroxyquinoline-5-sulfonic acid
CID 54608204
sodium 4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]sulfamoyl]-8-hydroxyquinoline-7-carboxylic acid
CID 54612571
7-[({4-[(E)-2-(4-Amino-2-sulfophenyl)ethenyl]-3-sulfophenyl}amino)carbonyl]-8-hydroxyquinoline-5-sulfonic acid
CID 5468079

Frequently Asked Questions

What is the IUPAC name of 3-carboxy-4-hydroxybenzenesulfonate;quinolin-1-ium-8-ol;hydrate?
The IUPAC name of 3-carboxy-4-hydroxybenzenesulfonate;quinolin-1-ium-8-ol;hydrate (CID 139059299) is 3-carboxy-4-hydroxybenzenesulfonate;quinolin-1-ium-8-ol;hydrate.
What is the SMILES notation for 3-carboxy-4-hydroxybenzenesulfonate;quinolin-1-ium-8-ol;hydrate?
The canonical SMILES for 3-carboxy-4-hydroxybenzenesulfonate;quinolin-1-ium-8-ol;hydrate is O.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.Oc1cccc2ccc[nH+]c12.
What is the InChIKey of 3-carboxy-4-hydroxybenzenesulfonate;quinolin-1-ium-8-ol;hydrate?
The InChIKey is CGHAUGVPUWPZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO.C7H6O6S.H2O/c11-8-5-1-3-7-4-2-6-10-9(7)8;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;/h1-6,11H;1-3,8H,(H,9,10)(H,11,12,13);1H2.
What are the key properties of 3-carboxy-4-hydroxybenzenesulfonate;quinolin-1-ium-8-ol;hydrate?
3-carboxy-4-hydroxybenzenesulfonate;quinolin-1-ium-8-ol;hydrate has a molecular weight of 381.36 g/mol, XLogP of 0.53, 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;quinolin-1-ium-8-ol;hydrate is sourced from PubChem (CID 139059299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).