5-(4-methoxy-2-nitrophenyl)sulfanylfuran-2-carboxylic acid

C12H9NO6S — CID 63947377

IUPAC5-(4-methoxy-2-nitrophenyl)sulfanylfuran-2-carboxylic acid
SMILESCOc1ccc(Sc2ccc(C(=O)O)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9NO6S/c1-18-7-2-4-10(8(6-7)13(16)17)20-11-5-3-9(19-11)12(14)15/h2-6H,1H3,(H,14,15)
InChIKeyVVXNDLDBOAIWGS-UHFFFAOYSA-N
MW295.27 g/mol
LogP3.05
Rot. Bonds5

About 5-(4-methoxy-2-nitrophenyl)sulfanylfuran-2-carboxylic acid

5-(4-methoxy-2-nitrophenyl)sulfanylfuran-2-carboxylic acid (PubChem CID 63947377) has the molecular formula C12H9NO6S and a molecular weight of 295.27 g/mol. Its IUPAC name is 5-(4-methoxy-2-nitrophenyl)sulfanylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-methoxy-2-nitrophenyl)sulfanylfuran-2-carboxylic acid
PubChem CID63947377
Molecular FormulaC12H9NO6S
Molecular Weight295.27 g/mol
Exact Mass295.02
IUPAC Name5-(4-methoxy-2-nitrophenyl)sulfanylfuran-2-carboxylic acid
SMILESCOc1ccc(Sc2ccc(C(=O)O)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9NO6S/c1-18-7-2-4-10(8(6-7)13(16)17)20-11-5-3-9(19-11)12(14)15/h2-6H,1H3,(H,14,15)
InChIKeyVVXNDLDBOAIWGS-UHFFFAOYSA-N
XLogP3.05
TPSA102.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 53.05
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-(2-nitrophenyl)sulfanylfuran-2-carboxylic acid
CID 62205515
2-(4-methoxy-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 105355225
5-(5-methoxy-2-nitrophenoxy)furan-2-carboxylic acid
CID 102702579
2-(4-methoxy-2-nitrophenyl)sulfanylacetic acid
CID 20522291
2-(4-chloro-2-nitrophenyl)sulfanyl-5-methoxybenzoic acid
CID 24749717
1-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene
CID 91875623
1-[(4-methoxyphenyl)methyldisulfanyl]-2,4-dinitrobenzene
CID 11110943
4-ethyl-1-(4-methoxyphenyl)sulfanyl-2-nitrobenzene
CID 91879140
5-(2,6-dichloro-4-nitrophenyl)sulfanylfuran-2-carboxylic acid
CID 106891240
5-(4-methoxy-2-nitrophenyl)furan-2-carbonyl chloride
CID 17274075
5-(4-ethoxy-2-nitrophenyl)furan-2-carboxylic acid
CID 56736978
4-(2-amino-5-methoxyphenyl)sulfanyl-3-nitrobenzonitrile
CID 86702709

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxy-2-nitrophenyl)sulfanylfuran-2-carboxylic acid?
The IUPAC name of 5-(4-methoxy-2-nitrophenyl)sulfanylfuran-2-carboxylic acid (CID 63947377) is 5-(4-methoxy-2-nitrophenyl)sulfanylfuran-2-carboxylic acid.
What is the SMILES notation for 5-(4-methoxy-2-nitrophenyl)sulfanylfuran-2-carboxylic acid?
The canonical SMILES for 5-(4-methoxy-2-nitrophenyl)sulfanylfuran-2-carboxylic acid is COc1ccc(Sc2ccc(C(=O)O)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-(4-methoxy-2-nitrophenyl)sulfanylfuran-2-carboxylic acid?
The InChIKey is VVXNDLDBOAIWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO6S/c1-18-7-2-4-10(8(6-7)13(16)17)20-11-5-3-9(19-11)12(14)15/h2-6H,1H3,(H,14,15).
What are the key properties of 5-(4-methoxy-2-nitrophenyl)sulfanylfuran-2-carboxylic acid?
5-(4-methoxy-2-nitrophenyl)sulfanylfuran-2-carboxylic acid has a molecular weight of 295.27 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-2-nitrophenyl)sulfanylfuran-2-carboxylic acid is sourced from PubChem (CID 63947377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).