3-nitro-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid

C13H10N2O7S — CID 46782493

IUPAC3-nitro-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid
SMILES[2H]c1c([2H])c([2H])c(Oc2c([N+](=O)[O-])cc(C(=O)O)cc2S(N)(=O)=O)c([2H])c1[2H]
InChIInChI=1S/C13H10N2O7S/c14-23(20,21)11-7-8(13(16)17)6-10(15(18)19)12(11)22-9-4-2-1-3-5-9/h1-7H,(H,16,17)(H2,14,20,21)/i1D,2D,3D,4D,5D
InChIKeyNXJUSSNAIUIVKY-RALIUCGRSA-N
MW343.33 g/mol
LogP1.73
Rot. Bonds5

About 3-nitro-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid

3-nitro-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid (PubChem CID 46782493) has the molecular formula C13H10N2O7S and a molecular weight of 343.33 g/mol. Its IUPAC name is 3-nitro-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name3-nitro-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid
PubChem CID46782493
Molecular FormulaC13H10N2O7S
Molecular Weight343.33 g/mol
Exact Mass343.05
IUPAC Name3-nitro-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid
SMILES[2H]c1c([2H])c([2H])c(Oc2c([N+](=O)[O-])cc(C(=O)O)cc2S(N)(=O)=O)c([2H])c1[2H]
InChIInChI=1S/C13H10N2O7S/c14-23(20,21)11-7-8(13(16)17)6-10(15(18)19)12(11)22-9-4-2-1-3-5-9/h1-7H,(H,16,17)(H2,14,20,21)/i1D,2D,3D,4D,5D
InChIKeyNXJUSSNAIUIVKY-RALIUCGRSA-N
XLogP1.73
TPSA149.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 51.73
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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Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid?
The IUPAC name of 3-nitro-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid (CID 46782493) is 3-nitro-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid.
What is the SMILES notation for 3-nitro-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid?
The canonical SMILES for 3-nitro-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid is [2H]c1c([2H])c([2H])c(Oc2c([N+](=O)[O-])cc(C(=O)O)cc2S(N)(=O)=O)c([2H])c1[2H].
What is the InChIKey of 3-nitro-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid?
The InChIKey is NXJUSSNAIUIVKY-RALIUCGRSA-N. The full InChI is InChI=1S/C13H10N2O7S/c14-23(20,21)11-7-8(13(16)17)6-10(15(18)19)12(11)22-9-4-2-1-3-5-9/h1-7H,(H,16,17)(H2,14,20,21)/i1D,2D,3D,4D,5D.
What are the key properties of 3-nitro-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid?
3-nitro-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid has a molecular weight of 343.33 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoic acid is sourced from PubChem (CID 46782493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).