4-(3-carboxyphenyl)sulfonyl-N-hydroxybenzeneamine oxide

C13H11NO6S — CID 21141008

IUPAC4-(3-carboxyphenyl)sulfonyl-N-hydroxybenzeneamine oxide
SMILESO=C(O)c1cccc(S(=O)(=O)c2ccc([NH+]([O-])O)cc2)c1
InChIInChI=1S/C13H11NO6S/c15-13(16)9-2-1-3-12(8-9)21(19,20)11-6-4-10(5-7-11)14(17)18/h1-8,14,17H,(H,15,16)
InChIKeyHTOLNUZXYCYBHX-UHFFFAOYSA-N
MW309.30 g/mol
LogP0.62
Rot. Bonds4

About 4-(3-carboxyphenyl)sulfonyl-N-hydroxybenzeneamine oxide

4-(3-carboxyphenyl)sulfonyl-N-hydroxybenzeneamine oxide (PubChem CID 21141008) has the molecular formula C13H11NO6S and a molecular weight of 309.30 g/mol. Its IUPAC name is 4-(3-carboxyphenyl)sulfonyl-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-(3-carboxyphenyl)sulfonyl-N-hydroxybenzeneamine oxide
PubChem CID21141008
Molecular FormulaC13H11NO6S
Molecular Weight309.30 g/mol
Exact Mass309.03
IUPAC Name4-(3-carboxyphenyl)sulfonyl-N-hydroxybenzeneamine oxide
SMILESO=C(O)c1cccc(S(=O)(=O)c2ccc([NH+]([O-])O)cc2)c1
InChIInChI=1S/C13H11NO6S/c15-13(16)9-2-1-3-12(8-9)21(19,20)11-6-4-10(5-7-11)14(17)18/h1-8,14,17H,(H,15,16)
InChIKeyHTOLNUZXYCYBHX-UHFFFAOYSA-N
XLogP0.62
TPSA119.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 87378552
CID 87378552
3-[3-(hydroxymethyl)phenyl]sulfonylbenzoic acid
CID 154157904
sodium;hydride;3-sulfobenzoic acid
CID 172995778
potassium;hydride;3-sulfobenzoic acid
CID 172995739
3-chlorosulfonylbenzoic acid;hydrochloride
CID 87060062
CID 175726263
CID 175726263
3-(hydroxysulfamoyl)benzoic acid
CID 10727486
sodium (3-carboxyphenyl)sulfonyl-(4-carboxyphenyl)sulfonylazanide
CID 22027089
4-(4-carboxyphenyl)sulfonylbenzoic acid;copper
CID 67782249
[4-(benzenesulfonyl)phenyl]-phenylmethanone
CID 1040286
3-[3-[(4-nitrophenyl)carbamoyl]phenyl]sulfonylbenzoic acid
CID 23904598
CID 139146863
CID 139146863

Frequently Asked Questions

What is the IUPAC name of 4-(3-carboxyphenyl)sulfonyl-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-(3-carboxyphenyl)sulfonyl-N-hydroxybenzeneamine oxide (CID 21141008) is 4-(3-carboxyphenyl)sulfonyl-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-(3-carboxyphenyl)sulfonyl-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-(3-carboxyphenyl)sulfonyl-N-hydroxybenzeneamine oxide is O=C(O)c1cccc(S(=O)(=O)c2ccc([NH+]([O-])O)cc2)c1.
What is the InChIKey of 4-(3-carboxyphenyl)sulfonyl-N-hydroxybenzeneamine oxide?
The InChIKey is HTOLNUZXYCYBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO6S/c15-13(16)9-2-1-3-12(8-9)21(19,20)11-6-4-10(5-7-11)14(17)18/h1-8,14,17H,(H,15,16).
What are the key properties of 4-(3-carboxyphenyl)sulfonyl-N-hydroxybenzeneamine oxide?
4-(3-carboxyphenyl)sulfonyl-N-hydroxybenzeneamine oxide has a molecular weight of 309.30 g/mol, XLogP of 0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carboxyphenyl)sulfonyl-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 21141008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).