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

C12H9NO5S — CID 62269040

IUPAC5-[(4-nitrophenyl)sulfanylmethyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(CSc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C12H9NO5S/c14-12(15)8-5-10(18-6-8)7-19-11-3-1-9(2-4-11)13(16)17/h1-6H,7H2,(H,14,15)
InChIKeyZKAICNCHLYCDDX-UHFFFAOYSA-N
MW279.27 g/mol
LogP3.18
Rot. Bonds5

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

5-[(4-nitrophenyl)sulfanylmethyl]furan-3-carboxylic acid (PubChem CID 62269040) has the molecular formula C12H9NO5S and a molecular weight of 279.27 g/mol. Its IUPAC name is 5-[(4-nitrophenyl)sulfanylmethyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-nitrophenyl)sulfanylmethyl]furan-3-carboxylic acid
PubChem CID62269040
Molecular FormulaC12H9NO5S
Molecular Weight279.27 g/mol
Exact Mass279.02
IUPAC Name5-[(4-nitrophenyl)sulfanylmethyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(CSc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C12H9NO5S/c14-12(15)8-5-10(18-6-8)7-19-11-3-1-9(2-4-11)13(16)17/h1-6H,7H2,(H,14,15)
InChIKeyZKAICNCHLYCDDX-UHFFFAOYSA-N
XLogP3.18
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)sulfonylmethyl]furan-3-carboxylic acid
CID 62267622
5-[(4-amino-3-methylphenyl)sulfanylmethyl]furan-3-carboxylic acid
CID 79148453
5-[(6-amino-3-pyridinyl)sulfanylmethyl]furan-3-carboxylic acid
CID 62267988
3-bromo-4-[(4-nitrophenyl)sulfanylmethyl]benzoic acid
CID 102765714
5-[(4-nitrophenyl)sulfanylmethyl]thiophene-2-carboxylic acid
CID 63378291
5-[(2-cyano-4-nitroanilino)methyl]furan-3-carboxylic acid
CID 104608559
5-[(2-bromo-4-nitroanilino)methyl]furan-3-carboxylic acid
CID 104608557
5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 20990292
5-[(2-methoxy-4-nitrophenoxy)methyl]furan-3-carboxylic acid
CID 62267266
5-(3-nitrophenyl)furan-3-carboxylic acid
CID 90487469
5-[[(3-nitrophenyl)methylamino]methyl]furan-3-carboxylic acid
CID 104608875
2-(4-nitrophenyl)sulfanylacetate
CID 6949291

Frequently Asked Questions

What is the IUPAC name of 5-[(4-nitrophenyl)sulfanylmethyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(4-nitrophenyl)sulfanylmethyl]furan-3-carboxylic acid (CID 62269040) is 5-[(4-nitrophenyl)sulfanylmethyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(4-nitrophenyl)sulfanylmethyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(4-nitrophenyl)sulfanylmethyl]furan-3-carboxylic acid is O=C(O)c1coc(CSc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 5-[(4-nitrophenyl)sulfanylmethyl]furan-3-carboxylic acid?
The InChIKey is ZKAICNCHLYCDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO5S/c14-12(15)8-5-10(18-6-8)7-19-11-3-1-9(2-4-11)13(16)17/h1-6H,7H2,(H,14,15).
What are the key properties of 5-[(4-nitrophenyl)sulfanylmethyl]furan-3-carboxylic acid?
5-[(4-nitrophenyl)sulfanylmethyl]furan-3-carboxylic acid has a molecular weight of 279.27 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-nitrophenyl)sulfanylmethyl]furan-3-carboxylic acid is sourced from PubChem (CID 62269040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).