4-[2-[hydroxy(oxido)amino]phenyl]sulfonylbenzoic acid

C13H10NO6S- — CID 21142844

IUPAC4-[2-[hydroxy(oxido)amino]phenyl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)c2ccccc2N([O-])O)cc1
InChIInChI=1S/C13H10NO6S/c15-13(16)9-5-7-10(8-6-9)21(19,20)12-4-2-1-3-11(12)14(17)18/h1-8,17H,(H,15,16)/q-1
InChIKeySUXLRHRXJYTSMU-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.91
Rot. Bonds4

About 4-[2-[hydroxy(oxido)amino]phenyl]sulfonylbenzoic acid

4-[2-[hydroxy(oxido)amino]phenyl]sulfonylbenzoic acid (PubChem CID 21142844) has the molecular formula C13H10NO6S- and a molecular weight of 308.29 g/mol. Its IUPAC name is 4-[2-[hydroxy(oxido)amino]phenyl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-[2-[hydroxy(oxido)amino]phenyl]sulfonylbenzoic acid
PubChem CID21142844
Molecular FormulaC13H10NO6S-
Molecular Weight308.29 g/mol
Exact Mass308.02
IUPAC Name4-[2-[hydroxy(oxido)amino]phenyl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)c2ccccc2N([O-])O)cc1
InChIInChI=1S/C13H10NO6S/c15-13(16)9-5-7-10(8-6-9)21(19,20)12-4-2-1-3-11(12)14(17)18/h1-8,17H,(H,15,16)/q-1
InChIKeySUXLRHRXJYTSMU-UHFFFAOYSA-N
XLogP1.91
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[hydroxy(oxido)amino]phenyl]sulfonylbenzoic acid?
The IUPAC name of 4-[2-[hydroxy(oxido)amino]phenyl]sulfonylbenzoic acid (CID 21142844) is 4-[2-[hydroxy(oxido)amino]phenyl]sulfonylbenzoic acid.
What is the SMILES notation for 4-[2-[hydroxy(oxido)amino]phenyl]sulfonylbenzoic acid?
The canonical SMILES for 4-[2-[hydroxy(oxido)amino]phenyl]sulfonylbenzoic acid is O=C(O)c1ccc(S(=O)(=O)c2ccccc2N([O-])O)cc1.
What is the InChIKey of 4-[2-[hydroxy(oxido)amino]phenyl]sulfonylbenzoic acid?
The InChIKey is SUXLRHRXJYTSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10NO6S/c15-13(16)9-5-7-10(8-6-9)21(19,20)12-4-2-1-3-11(12)14(17)18/h1-8,17H,(H,15,16)/q-1.
What are the key properties of 4-[2-[hydroxy(oxido)amino]phenyl]sulfonylbenzoic acid?
4-[2-[hydroxy(oxido)amino]phenyl]sulfonylbenzoic acid has a molecular weight of 308.29 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[hydroxy(oxido)amino]phenyl]sulfonylbenzoic acid is sourced from PubChem (CID 21142844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).