3-carboxy-4-hydroxybenzenesulfonate;(4-nitrophenyl)azanium;hydrate

C13H14N2O9S — CID 139086133

IUPAC3-carboxy-4-hydroxybenzenesulfonate;(4-nitrophenyl)azanium;hydrate
SMILESO.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.[NH3+]c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H6O6S.C6H6N2O2.H2O/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;7-5-1-3-6(4-2-5)8(9)10;/h1-3,8H,(H,9,10)(H,11,12,13);1-4H,7H2;1H2
InChIKeyRGUIRMFHTDSRMF-UHFFFAOYSA-N
MW374.33 g/mol
LogP-0.36
Rot. Bonds3

About 3-carboxy-4-hydroxybenzenesulfonate;(4-nitrophenyl)azanium;hydrate

3-carboxy-4-hydroxybenzenesulfonate;(4-nitrophenyl)azanium;hydrate (PubChem CID 139086133) has the molecular formula C13H14N2O9S and a molecular weight of 374.33 g/mol. Its IUPAC name is 3-carboxy-4-hydroxybenzenesulfonate;(4-nitrophenyl)azanium;hydrate.

Molecular Properties

Compound Name3-carboxy-4-hydroxybenzenesulfonate;(4-nitrophenyl)azanium;hydrate
PubChem CID139086133
Molecular FormulaC13H14N2O9S
Molecular Weight374.33 g/mol
Exact Mass374.04
IUPAC Name3-carboxy-4-hydroxybenzenesulfonate;(4-nitrophenyl)azanium;hydrate
SMILESO.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.[NH3+]c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H6O6S.C6H6N2O2.H2O/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;7-5-1-3-6(4-2-5)8(9)10;/h1-3,8H,(H,9,10)(H,11,12,13);1-4H,7H2;1H2
InChIKeyRGUIRMFHTDSRMF-UHFFFAOYSA-N
XLogP-0.36
TPSA217.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.33
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-carboxy-4-hydroxybenzenesulfonate;(4-nitrophenyl)azanium;hydrate 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

3-[(2-Hydroxy-4-nitrophenyl)sulfamoyl]benzoic acid
CID 3532905
5-[(2-Carboxyphenyl)sulfamoyl]-2-hydroxybenzoic acid
CID 789790
2-Hydroxy-4-(3-nitrobenzenesulfonamido)benzoic acid
CID 3828198
1-Hydroxy-4-[(4-nitrophenyl)sulfamoyl]naphthalene-2-carboxylic acid
CID 126480873
Benzenediazonium, 4-(dimethylamino)-, 2-hydroxy-5-sulfobenzoate (1:1)
CID 164194
5-[(4-Butylphenyl)sulfamoyl]-2-hydroxybenzoic acid
CID 2133735
5-{[4-(Acetylamino)anilino]sulfonyl}-2-hydroxybenzoic acid
CID 974599
Benzoic acid, 2-hydroxy-5-[(phenylamino)sulfonyl]-
CID 7087414
2-Hydroxy-5-[(4-hydroxyphenyl)sulfamoyl]benzoic acid
CID 674113
2-Hydroxy-5-(3-nitrobenzenesulfonamido)benzoic acid
CID 2939611
Disodium 5-[(4-nitro-2-sulphonatophenyl)azo]salicylate
CID 160840
2-Oxidanyl-5-[[4-(phenylmethyl)phenyl]sulfamoyl]benzoic acid
CID 171116068

Frequently Asked Questions

What is the IUPAC name of 3-carboxy-4-hydroxybenzenesulfonate;(4-nitrophenyl)azanium;hydrate?
The IUPAC name of 3-carboxy-4-hydroxybenzenesulfonate;(4-nitrophenyl)azanium;hydrate (CID 139086133) is 3-carboxy-4-hydroxybenzenesulfonate;(4-nitrophenyl)azanium;hydrate.
What is the SMILES notation for 3-carboxy-4-hydroxybenzenesulfonate;(4-nitrophenyl)azanium;hydrate?
The canonical SMILES for 3-carboxy-4-hydroxybenzenesulfonate;(4-nitrophenyl)azanium;hydrate is O.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.[NH3+]c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-carboxy-4-hydroxybenzenesulfonate;(4-nitrophenyl)azanium;hydrate?
The InChIKey is RGUIRMFHTDSRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O6S.C6H6N2O2.H2O/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;7-5-1-3-6(4-2-5)8(9)10;/h1-3,8H,(H,9,10)(H,11,12,13);1-4H,7H2;1H2.
What are the key properties of 3-carboxy-4-hydroxybenzenesulfonate;(4-nitrophenyl)azanium;hydrate?
3-carboxy-4-hydroxybenzenesulfonate;(4-nitrophenyl)azanium;hydrate has a molecular weight of 374.33 g/mol, XLogP of -0.36, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxy-4-hydroxybenzenesulfonate;(4-nitrophenyl)azanium;hydrate is sourced from PubChem (CID 139086133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).