5-[(4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid

C12H9NO5S — CID 63943923

IUPAC5-[(4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(SCc2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C12H9NO5S/c14-12(15)10-5-6-11(18-10)19-7-8-1-3-9(4-2-8)13(16)17/h1-6H,7H2,(H,14,15)
InChIKeyUBLYJERHYDUEKQ-UHFFFAOYSA-N
MW279.27 g/mol
LogP3.18
Rot. Bonds5

About 5-[(4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid

5-[(4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid (PubChem CID 63943923) has the molecular formula C12H9NO5S and a molecular weight of 279.27 g/mol. Its IUPAC name is 5-[(4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid
PubChem CID63943923
Molecular FormulaC12H9NO5S
Molecular Weight279.27 g/mol
Exact Mass279.02
IUPAC Name5-[(4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(SCc2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C12H9NO5S/c14-12(15)10-5-6-11(18-10)19-7-8-1-3-9(4-2-8)13(16)17/h1-6H,7H2,(H,14,15)
InChIKeyUBLYJERHYDUEKQ-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-[(2-bromo-4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid
CID 63943003
5-[2-(2-nitrophenyl)ethylsulfanyl]furan-2-carboxylic acid
CID 63942958
1-(hydroxysulfanylmethyl)-4-nitrobenzene
CID 163691163
1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975
4-fluoro-3-[(4-nitrophenyl)methylsulfanyl]benzoic acid
CID 80555047
5-(2,6-dichloro-4-nitrophenyl)sulfanylfuran-2-carboxylic acid
CID 106891240
5-(2-aminoethylsulfanyl)furan-2-carboxylic acid
CID 63942556
5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 20990292
5-(2-nitrophenyl)sulfanylfuran-2-carboxylic acid
CID 62205515
5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]furan-2-carboxylic acid
CID 63942166
[4-[(4-nitrophenyl)methylsulfanylmethyl]phenyl]methanol
CID 83518630
2-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid
CID 114790123

Frequently Asked Questions

What is the IUPAC name of 5-[(4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid (CID 63943923) is 5-[(4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid is O=C(O)c1ccc(SCc2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 5-[(4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid?
The InChIKey is UBLYJERHYDUEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO5S/c14-12(15)10-5-6-11(18-10)19-7-8-1-3-9(4-2-8)13(16)17/h1-6H,7H2,(H,14,15).
What are the key properties of 5-[(4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid?
5-[(4-nitrophenyl)methylsulfanyl]furan-2-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)methylsulfanyl]furan-2-carboxylic acid is sourced from PubChem (CID 63943923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).