5-[[(3-carboxy-4-hydroxyphenyl)sulfonylamino]sulfamoyl]-2-hydroxybenzoic acid

C14H12N2O10S2 — CID 170854611

IUPAC5-[[(3-carboxy-4-hydroxyphenyl)sulfonylamino]sulfamoyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)ccc1O
InChIInChI=1S/C14H12N2O10S2/c17-11-3-1-7(5-9(11)13(19)20)27(23,24)15-16-28(25,26)8-2-4-12(18)10(6-8)14(21)22/h1-6,15-18H,(H,19,20)(H,21,22)
InChIKeyIEIDHXXPPBELQW-UHFFFAOYSA-N
MW432.39 g/mol
LogP-0.33
Rot. Bonds7

About 5-[[(3-carboxy-4-hydroxyphenyl)sulfonylamino]sulfamoyl]-2-hydroxybenzoic acid

5-[[(3-carboxy-4-hydroxyphenyl)sulfonylamino]sulfamoyl]-2-hydroxybenzoic acid (PubChem CID 170854611) has the molecular formula C14H12N2O10S2 and a molecular weight of 432.39 g/mol. Its IUPAC name is 5-[[(3-carboxy-4-hydroxyphenyl)sulfonylamino]sulfamoyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[(3-carboxy-4-hydroxyphenyl)sulfonylamino]sulfamoyl]-2-hydroxybenzoic acid
PubChem CID170854611
Molecular FormulaC14H12N2O10S2
Molecular Weight432.39 g/mol
Exact Mass431.99
IUPAC Name5-[[(3-carboxy-4-hydroxyphenyl)sulfonylamino]sulfamoyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)ccc1O
InChIInChI=1S/C14H12N2O10S2/c17-11-3-1-7(5-9(11)13(19)20)27(23,24)15-16-28(25,26)8-2-4-12(18)10(6-8)14(21)22/h1-6,15-18H,(H,19,20)(H,21,22)
InChIKeyIEIDHXXPPBELQW-UHFFFAOYSA-N
XLogP-0.33
TPSA207.40 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.39
LogP ≤ 5-0.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]phenyl]sulfamoyl]-2-hydroxybenzoic acid
CID 25046771
ethane;2-hydroxy-5-sulfobenzoic acid
CID 143907682
disodium;hydride;2-hydroxy-5-sulfobenzoic acid
CID 173215805
5-(2-aminoethylsulfamoyl)-2-hydroxybenzoic acid
CID 61403327
2-hydroxy-5-(2-methylpropylsulfamoyl)benzoic acid
CID 14490063
5-(ethoxysulfamoyl)-2-hydroxybenzoic acid
CID 60700742
2-hydroxy-5-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 2133740
sodium;hydride;2-hydroxy-5-sulfobenzoic acid;hydrochloride
CID 175438165
5-(2-bromoprop-2-enylsulfamoyl)-2-hydroxybenzoic acid
CID 113464976
5-(3,3-dimethylbutan-2-ylsulfamoyl)-2-hydroxybenzoic acid
CID 104827574
3-carboxy-4-hydroxybenzenesulfonate;carboxymethylazanium
CID 139086437
5-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-2-hydroxybenzoic acid
CID 43214507

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-carboxy-4-hydroxyphenyl)sulfonylamino]sulfamoyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[(3-carboxy-4-hydroxyphenyl)sulfonylamino]sulfamoyl]-2-hydroxybenzoic acid (CID 170854611) is 5-[[(3-carboxy-4-hydroxyphenyl)sulfonylamino]sulfamoyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[(3-carboxy-4-hydroxyphenyl)sulfonylamino]sulfamoyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[(3-carboxy-4-hydroxyphenyl)sulfonylamino]sulfamoyl]-2-hydroxybenzoic acid is O=C(O)c1cc(S(=O)(=O)NNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)ccc1O.
What is the InChIKey of 5-[[(3-carboxy-4-hydroxyphenyl)sulfonylamino]sulfamoyl]-2-hydroxybenzoic acid?
The InChIKey is IEIDHXXPPBELQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O10S2/c17-11-3-1-7(5-9(11)13(19)20)27(23,24)15-16-28(25,26)8-2-4-12(18)10(6-8)14(21)22/h1-6,15-18H,(H,19,20)(H,21,22).
What are the key properties of 5-[[(3-carboxy-4-hydroxyphenyl)sulfonylamino]sulfamoyl]-2-hydroxybenzoic acid?
5-[[(3-carboxy-4-hydroxyphenyl)sulfonylamino]sulfamoyl]-2-hydroxybenzoic acid has a molecular weight of 432.39 g/mol, XLogP of -0.33, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-carboxy-4-hydroxyphenyl)sulfonylamino]sulfamoyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 170854611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).