3-[(3-nitrophenyl)sulfamoyl]thiophene-2-carboxylic acid

C11H8N2O6S2 — CID 657105

IUPAC3-[(3-nitrophenyl)sulfamoyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1S(=O)(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H8N2O6S2/c14-11(15)10-9(4-5-20-10)21(18,19)12-7-2-1-3-8(6-7)13(16)17/h1-6,12H,(H,14,15)
InChIKeyCITCNTPVKZFUAJ-UHFFFAOYSA-N
MW328.33 g/mol
LogP2.16
Rot. Bonds5

About 3-[(3-nitrophenyl)sulfamoyl]thiophene-2-carboxylic acid

3-[(3-nitrophenyl)sulfamoyl]thiophene-2-carboxylic acid (PubChem CID 657105) has the molecular formula C11H8N2O6S2 and a molecular weight of 328.33 g/mol. Its IUPAC name is 3-[(3-nitrophenyl)sulfamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-nitrophenyl)sulfamoyl]thiophene-2-carboxylic acid
PubChem CID657105
Molecular FormulaC11H8N2O6S2
Molecular Weight328.33 g/mol
Exact Mass327.98
IUPAC Name3-[(3-nitrophenyl)sulfamoyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1S(=O)(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H8N2O6S2/c14-11(15)10-9(4-5-20-10)21(18,19)12-7-2-1-3-8(6-7)13(16)17/h1-6,12H,(H,14,15)
InChIKeyCITCNTPVKZFUAJ-UHFFFAOYSA-N
XLogP2.16
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.16
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-[(3-nitrophenyl)sulfamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(3-nitrophenyl)sulfamoyl]thiophene-2-carboxylic acid (CID 657105) is 3-[(3-nitrophenyl)sulfamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-nitrophenyl)sulfamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3-nitrophenyl)sulfamoyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1S(=O)(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(3-nitrophenyl)sulfamoyl]thiophene-2-carboxylic acid?
The InChIKey is CITCNTPVKZFUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O6S2/c14-11(15)10-9(4-5-20-10)21(18,19)12-7-2-1-3-8(6-7)13(16)17/h1-6,12H,(H,14,15).
What are the key properties of 3-[(3-nitrophenyl)sulfamoyl]thiophene-2-carboxylic acid?
3-[(3-nitrophenyl)sulfamoyl]thiophene-2-carboxylic acid has a molecular weight of 328.33 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitrophenyl)sulfamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 657105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).