5-[2-(2-nitrophenyl)ethylsulfanyl]furan-2-carboxylic acid

C13H11NO5S — CID 63942958

IUPAC5-[2-(2-nitrophenyl)ethylsulfanyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(SCCc2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C13H11NO5S/c15-13(16)11-5-6-12(19-11)20-8-7-9-3-1-2-4-10(9)14(17)18/h1-6H,7-8H2,(H,15,16)
InChIKeyGWIWKSLLXLUKKL-UHFFFAOYSA-N
MW293.30 g/mol
LogP3.22
Rot. Bonds6

About 5-[2-(2-nitrophenyl)ethylsulfanyl]furan-2-carboxylic acid

5-[2-(2-nitrophenyl)ethylsulfanyl]furan-2-carboxylic acid (PubChem CID 63942958) has the molecular formula C13H11NO5S and a molecular weight of 293.30 g/mol. Its IUPAC name is 5-[2-(2-nitrophenyl)ethylsulfanyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(2-nitrophenyl)ethylsulfanyl]furan-2-carboxylic acid
PubChem CID63942958
Molecular FormulaC13H11NO5S
Molecular Weight293.30 g/mol
Exact Mass293.04
IUPAC Name5-[2-(2-nitrophenyl)ethylsulfanyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(SCCc2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C13H11NO5S/c15-13(16)11-5-6-12(19-11)20-8-7-9-3-1-2-4-10(9)14(17)18/h1-6H,7-8H2,(H,15,16)
InChIKeyGWIWKSLLXLUKKL-UHFFFAOYSA-N
XLogP3.22
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 53.22
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-(2-nitrophenyl)sulfanylfuran-2-carboxylic acid
CID 62205515
5-[(4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid
CID 63943923
2-[2-(2-nitrophenyl)ethylsulfanyl]pyridine-3-carboxylic acid
CID 63062958
5-(2-aminoethylsulfanyl)furan-2-carboxylic acid
CID 63942556
5-[(2-bromo-4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid
CID 63943003
3-[2-(2-nitrophenyl)ethylsulfanyl]phenol
CID 104590863
2-[2-(4-nitrophenyl)ethylsulfanyl]benzoic acid
CID 43519862
1-(5-methylfuran-2-yl)-2-(2-nitrophenyl)ethanone
CID 61055874
5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]furan-2-carboxylic acid
CID 63943546
2-amino-3-[2-(2-nitrophenyl)ethyl]benzoic acid
CID 107367819
2-(2-nitrophenyl)-1-phenylethanone
CID 2754368
(2-nitrophenyl)methanol
CID 11923

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-nitrophenyl)ethylsulfanyl]furan-2-carboxylic acid?
The IUPAC name of 5-[2-(2-nitrophenyl)ethylsulfanyl]furan-2-carboxylic acid (CID 63942958) is 5-[2-(2-nitrophenyl)ethylsulfanyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[2-(2-nitrophenyl)ethylsulfanyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[2-(2-nitrophenyl)ethylsulfanyl]furan-2-carboxylic acid is O=C(O)c1ccc(SCCc2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of 5-[2-(2-nitrophenyl)ethylsulfanyl]furan-2-carboxylic acid?
The InChIKey is GWIWKSLLXLUKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5S/c15-13(16)11-5-6-12(19-11)20-8-7-9-3-1-2-4-10(9)14(17)18/h1-6H,7-8H2,(H,15,16).
What are the key properties of 5-[2-(2-nitrophenyl)ethylsulfanyl]furan-2-carboxylic acid?
5-[2-(2-nitrophenyl)ethylsulfanyl]furan-2-carboxylic acid has a molecular weight of 293.30 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-nitrophenyl)ethylsulfanyl]furan-2-carboxylic acid is sourced from PubChem (CID 63942958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).