2-carboxy-4-[(4-hydroxyphenyl)sulfamoyl]phenolate

C13H10NO6S- — CID 54677693

IUPAC2-carboxy-4-[(4-hydroxyphenyl)sulfamoyl]phenolate
SMILESO=C(O)c1cc(S(=O)(=O)Nc2ccc(O)cc2)ccc1[O-]
InChIInChI=1S/C13H11NO6S/c15-9-3-1-8(2-4-9)14-21(19,20)10-5-6-12(16)11(7-10)13(17)18/h1-7,14-16H,(H,17,18)/p-1
InChIKeyDKRQPYOOBYXQGP-UHFFFAOYSA-M
MW308.29 g/mol
LogP0.96
Rot. Bonds4

About 2-carboxy-4-[(4-hydroxyphenyl)sulfamoyl]phenolate

2-carboxy-4-[(4-hydroxyphenyl)sulfamoyl]phenolate (PubChem CID 54677693) has the molecular formula C13H10NO6S- and a molecular weight of 308.29 g/mol. Its IUPAC name is 2-carboxy-4-[(4-hydroxyphenyl)sulfamoyl]phenolate.

Molecular Properties

Compound Name2-carboxy-4-[(4-hydroxyphenyl)sulfamoyl]phenolate
PubChem CID54677693
Molecular FormulaC13H10NO6S-
Molecular Weight308.29 g/mol
Exact Mass308.02
IUPAC Name2-carboxy-4-[(4-hydroxyphenyl)sulfamoyl]phenolate
SMILESO=C(O)c1cc(S(=O)(=O)Nc2ccc(O)cc2)ccc1[O-]
InChIInChI=1S/C13H11NO6S/c15-9-3-1-8(2-4-9)14-21(19,20)10-5-6-12(16)11(7-10)13(17)18/h1-7,14-16H,(H,17,18)/p-1
InChIKeyDKRQPYOOBYXQGP-UHFFFAOYSA-M
XLogP0.96
TPSA126.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]phenyl]sulfamoyl]-2-hydroxybenzoic acid
CID 25046771
2-hydroxy-5-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 2133740
2-carboxy-4-[(4-methoxyphenyl)sulfonylamino]phenolate
CID 54710152
2-amino-5-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 134108932
azanium 2-carboxy-4-hydroxyphenolate
CID 54715378
2-hydroxy-5-[[4-(2-phenylethyl)phenyl]sulfamoyl]benzoic acid
CID 72695676
2-carboxy-4-[(4-ethoxyphenyl)sulfonylamino]phenolate
CID 54710151
2-[4-[(4-hydroxyphenyl)sulfamoyl]phenyl]acetic acid
CID 43714781
5-[(6-chloro-3-pyridinyl)sulfamoyl]-2-iodobenzoic acid
CID 103962654
2-hydroxy-4-[[3-(4-hydroxyphenyl)phenyl]sulfonylamino]benzoic acid
CID 56595847
2-(methylamino)-5-(phenylsulfamoyl)benzoic acid
CID 99988698
4-bromo-N-(4-hydroxyphenyl)benzenesulfonamide
CID 875203

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-4-[(4-hydroxyphenyl)sulfamoyl]phenolate?
The IUPAC name of 2-carboxy-4-[(4-hydroxyphenyl)sulfamoyl]phenolate (CID 54677693) is 2-carboxy-4-[(4-hydroxyphenyl)sulfamoyl]phenolate.
What is the SMILES notation for 2-carboxy-4-[(4-hydroxyphenyl)sulfamoyl]phenolate?
The canonical SMILES for 2-carboxy-4-[(4-hydroxyphenyl)sulfamoyl]phenolate is O=C(O)c1cc(S(=O)(=O)Nc2ccc(O)cc2)ccc1[O-].
What is the InChIKey of 2-carboxy-4-[(4-hydroxyphenyl)sulfamoyl]phenolate?
The InChIKey is DKRQPYOOBYXQGP-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H11NO6S/c15-9-3-1-8(2-4-9)14-21(19,20)10-5-6-12(16)11(7-10)13(17)18/h1-7,14-16H,(H,17,18)/p-1.
What are the key properties of 2-carboxy-4-[(4-hydroxyphenyl)sulfamoyl]phenolate?
2-carboxy-4-[(4-hydroxyphenyl)sulfamoyl]phenolate has a molecular weight of 308.29 g/mol, XLogP of 0.96, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-4-[(4-hydroxyphenyl)sulfamoyl]phenolate is sourced from PubChem (CID 54677693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).