3-carboxy-4-hydroxybenzenesulfonate;2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)ethanol

C13H15N3O9S — CID 139074901

IUPAC3-carboxy-4-hydroxybenzenesulfonate;2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)ethanol
SMILESCc1[nH]cc([N+](=O)[O-])[n+]1CCO.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O
InChIInChI=1S/C7H6O6S.C6H9N3O3/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;1-5-7-4-6(9(11)12)8(5)2-3-10/h1-3,8H,(H,9,10)(H,11,12,13);4,10H,2-3H2,1H3
InChIKeyXOXFLNLKWNUCHP-UHFFFAOYSA-N
MW389.34 g/mol
LogP-0.49
Rot. Bonds5

About 3-carboxy-4-hydroxybenzenesulfonate;2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)ethanol

3-carboxy-4-hydroxybenzenesulfonate;2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)ethanol (PubChem CID 139074901) has the molecular formula C13H15N3O9S and a molecular weight of 389.34 g/mol. Its IUPAC name is 3-carboxy-4-hydroxybenzenesulfonate;2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)ethanol.

Molecular Properties

Compound Name3-carboxy-4-hydroxybenzenesulfonate;2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)ethanol
PubChem CID139074901
Molecular FormulaC13H15N3O9S
Molecular Weight389.34 g/mol
Exact Mass389.05
IUPAC Name3-carboxy-4-hydroxybenzenesulfonate;2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)ethanol
SMILESCc1[nH]cc([N+](=O)[O-])[n+]1CCO.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O
InChIInChI=1S/C7H6O6S.C6H9N3O3/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;1-5-7-4-6(9(11)12)8(5)2-3-10/h1-3,8H,(H,9,10)(H,11,12,13);4,10H,2-3H2,1H3
InChIKeyXOXFLNLKWNUCHP-UHFFFAOYSA-N
XLogP-0.49
TPSA197.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-carboxy-4-hydroxybenzenesulfonate;(4-nitrophenyl)azanium;hydrate
CID 139086133
3-carboxy-4-hydroxybenzenesulfonate;carboxymethylazanium
CID 139086437
ethane-1,2-diol;2-hydroxy-5-sulfobenzoic acid;dihydrate
CID 175240045
5-[[(3-carboxy-4-hydroxyphenyl)sulfonylamino]sulfamoyl]-2-hydroxybenzoic acid
CID 170854611
3-carboxy-4-hydroxybenzenesulfonate;dimethyl(phenyl)azanium
CID 171378099
ethane;2-hydroxy-5-sulfobenzoic acid
CID 143907682
aminocarbamothioylazanium;3-carboxy-4-hydroxybenzenesulfonate
CID 139071691
5-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-2-hydroxybenzoic acid
CID 43214507
disodium;hydride;2-hydroxy-5-sulfobenzoic acid
CID 173215805
2-hydroxy-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid
CID 5035463
2-hydroxy-5-(2-methylpropylsulfamoyl)benzoic acid
CID 14490063
acetic acid;2-hydroxy-5-sulfobenzoic acid;propanoic acid
CID 161008670

Frequently Asked Questions

What is the IUPAC name of 3-carboxy-4-hydroxybenzenesulfonate;2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)ethanol?
The IUPAC name of 3-carboxy-4-hydroxybenzenesulfonate;2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)ethanol (CID 139074901) is 3-carboxy-4-hydroxybenzenesulfonate;2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)ethanol.
What is the SMILES notation for 3-carboxy-4-hydroxybenzenesulfonate;2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)ethanol?
The canonical SMILES for 3-carboxy-4-hydroxybenzenesulfonate;2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)ethanol is Cc1[nH]cc([N+](=O)[O-])[n+]1CCO.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.
What is the InChIKey of 3-carboxy-4-hydroxybenzenesulfonate;2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)ethanol?
The InChIKey is XOXFLNLKWNUCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O6S.C6H9N3O3/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;1-5-7-4-6(9(11)12)8(5)2-3-10/h1-3,8H,(H,9,10)(H,11,12,13);4,10H,2-3H2,1H3.
What are the key properties of 3-carboxy-4-hydroxybenzenesulfonate;2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)ethanol?
3-carboxy-4-hydroxybenzenesulfonate;2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)ethanol has a molecular weight of 389.34 g/mol, XLogP of -0.49, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxy-4-hydroxybenzenesulfonate;2-(2-methyl-4-nitro-1H-imidazol-3-ium-3-yl)ethanol is sourced from PubChem (CID 139074901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).