5-[(4-nitrophenyl)sulfonylmethyl]furan-3-carboxylic acid

C12H9NO7S — CID 62267622

IUPAC5-[(4-nitrophenyl)sulfonylmethyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C12H9NO7S/c14-12(15)8-5-10(20-6-8)7-21(18,19)11-3-1-9(2-4-11)13(16)17/h1-6H,7H2,(H,14,15)
InChIKeyVUWXYBGKUZHTHR-UHFFFAOYSA-N
MW311.27 g/mol
LogP1.86
Rot. Bonds5

About 5-[(4-nitrophenyl)sulfonylmethyl]furan-3-carboxylic acid

5-[(4-nitrophenyl)sulfonylmethyl]furan-3-carboxylic acid (PubChem CID 62267622) has the molecular formula C12H9NO7S and a molecular weight of 311.27 g/mol. Its IUPAC name is 5-[(4-nitrophenyl)sulfonylmethyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-nitrophenyl)sulfonylmethyl]furan-3-carboxylic acid
PubChem CID62267622
Molecular FormulaC12H9NO7S
Molecular Weight311.27 g/mol
Exact Mass311.01
IUPAC Name5-[(4-nitrophenyl)sulfonylmethyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C12H9NO7S/c14-12(15)8-5-10(20-6-8)7-21(18,19)11-3-1-9(2-4-11)13(16)17/h1-6H,7H2,(H,14,15)
InChIKeyVUWXYBGKUZHTHR-UHFFFAOYSA-N
XLogP1.86
TPSA127.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 51.86
H-Bond Donors ≤ 51
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

5-[(4-nitrophenyl)sulfanylmethyl]furan-3-carboxylic acid
CID 62269040
5-[(3-methylphenyl)sulfonylmethyl]furan-3-carboxylic acid
CID 55053756
5-[(4-nitrophenyl)sulfonylmethyl]thiophene-2-carboxylic acid
CID 63377751
5-[(2-bromo-4-nitroanilino)methyl]furan-3-carboxylic acid
CID 104608557
5-[(2-cyano-4-nitroanilino)methyl]furan-3-carboxylic acid
CID 104608559
5-[(2-methoxy-4-nitrophenoxy)methyl]furan-3-carboxylic acid
CID 62267266
5-(hydroxymethyl)furan-3-carboxylic acid
CID 15422126
5-[[(3-nitrophenyl)methylamino]methyl]furan-3-carboxylic acid
CID 104608875
4-nitrobenzoic acid;trimethylsilane
CID 175438853
2-(4-nitrophenyl)sulfonyl-1-phenylethanone
CID 11088058
5-(3-nitrophenyl)furan-3-carboxylic acid
CID 90487469
cesium;hydride;4-nitrobenzoic acid
CID 174438488

Frequently Asked Questions

What is the IUPAC name of 5-[(4-nitrophenyl)sulfonylmethyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(4-nitrophenyl)sulfonylmethyl]furan-3-carboxylic acid (CID 62267622) is 5-[(4-nitrophenyl)sulfonylmethyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(4-nitrophenyl)sulfonylmethyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(4-nitrophenyl)sulfonylmethyl]furan-3-carboxylic acid is O=C(O)c1coc(CS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 5-[(4-nitrophenyl)sulfonylmethyl]furan-3-carboxylic acid?
The InChIKey is VUWXYBGKUZHTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO7S/c14-12(15)8-5-10(20-6-8)7-21(18,19)11-3-1-9(2-4-11)13(16)17/h1-6H,7H2,(H,14,15).
What are the key properties of 5-[(4-nitrophenyl)sulfonylmethyl]furan-3-carboxylic acid?
5-[(4-nitrophenyl)sulfonylmethyl]furan-3-carboxylic acid has a molecular weight of 311.27 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-nitrophenyl)sulfonylmethyl]furan-3-carboxylic acid is sourced from PubChem (CID 62267622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).