3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoic acid

C14H12N2O7S — CID 3865487

IUPAC3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C14H12N2O7S/c1-23-13-6-5-10(16(19)20)8-12(13)15-24(21,22)11-4-2-3-9(7-11)14(17)18/h2-8,15H,1H3,(H,17,18)
InChIKeyYLLPJSJHTNHCRY-UHFFFAOYSA-N
MW352.32 g/mol
LogP2.10
Rot. Bonds6

About 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoic acid

3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoic acid (PubChem CID 3865487) has the molecular formula C14H12N2O7S and a molecular weight of 352.32 g/mol. Its IUPAC name is 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoic acid
PubChem CID3865487
Molecular FormulaC14H12N2O7S
Molecular Weight352.32 g/mol
Exact Mass352.04
IUPAC Name3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C14H12N2O7S/c1-23-13-6-5-10(16(19)20)8-12(13)15-24(21,22)11-4-2-3-9(7-11)14(17)18/h2-8,15H,1H3,(H,17,18)
InChIKeyYLLPJSJHTNHCRY-UHFFFAOYSA-N
XLogP2.10
TPSA135.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-Methoxyphenyl)sulfamoyl]benzoic acid
CID 766535
2-Amino-5-((4-methoxyphenyl)sulfamoyl)benzoic acid
CID 2357265
5-[(4-Methoxyphenyl)sulfamoyl]-2-methylbenzoic acid
CID 851353
3-[(4-Methoxyphenyl)sulfamoyl]-4-methylbenzoic acid
CID 2329148
3-[(2-Methoxyphenyl)sulfamoyl]-4-methylbenzoic acid
CID 2318420
4-[(4-methoxyphenyl)sulfamoyl]benzoic Acid
CID 2376812
(2,6-Dinitro-4-sulfamoylphenyl) benzoate
CID 145989063
(2-Oxooxolan-3-yl) 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoate
CID 4131644
4-Fluoro-3-((4-methoxyphenyl)sulfamoyl)benzoic acid
CID 777280
3-[[4-[(4-Methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid
CID 2414183
3-[(2-Phenoxyphenyl)sulfamoyl]benzoic acid
CID 2466116
4-Methoxy-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoic acid
CID 2385985

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoic acid (CID 3865487) is 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoic acid is COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoic acid?
The InChIKey is YLLPJSJHTNHCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O7S/c1-23-13-6-5-10(16(19)20)8-12(13)15-24(21,22)11-4-2-3-9(7-11)14(17)18/h2-8,15H,1H3,(H,17,18).
What are the key properties of 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoic acid?
3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoic acid has a molecular weight of 352.32 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 3865487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).