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

C11H7NO5S — CID 62205515

IUPAC5-(2-nitrophenyl)sulfanylfuran-2-carboxylic acid
SMILESO=C(O)c1ccc(Sc2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C11H7NO5S/c13-11(14)8-5-6-10(17-8)18-9-4-2-1-3-7(9)12(15)16/h1-6H,(H,13,14)
InChIKeyMSTGXMNMOPNHNY-UHFFFAOYSA-N
MW265.25 g/mol
LogP3.04
Rot. Bonds4

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

5-(2-nitrophenyl)sulfanylfuran-2-carboxylic acid (PubChem CID 62205515) has the molecular formula C11H7NO5S and a molecular weight of 265.25 g/mol. Its IUPAC name is 5-(2-nitrophenyl)sulfanylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-nitrophenyl)sulfanylfuran-2-carboxylic acid
PubChem CID62205515
Molecular FormulaC11H7NO5S
Molecular Weight265.25 g/mol
Exact Mass265.00
IUPAC Name5-(2-nitrophenyl)sulfanylfuran-2-carboxylic acid
SMILESO=C(O)c1ccc(Sc2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C11H7NO5S/c13-11(14)8-5-6-10(17-8)18-9-4-2-1-3-7(9)12(15)16/h1-6H,(H,13,14)
InChIKeyMSTGXMNMOPNHNY-UHFFFAOYSA-N
XLogP3.04
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 53.04
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-methoxy-2-nitrophenyl)sulfanylfuran-2-carboxylic acid
CID 63947377
5-[2-(2-nitrophenyl)ethylsulfanyl]furan-2-carboxylic acid
CID 63942958
5-(2,6-dichloro-4-nitrophenyl)sulfanylfuran-2-carboxylic acid
CID 106891240
5-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]furan-2-carboxylic acid
CID 63943977
5-[(4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid
CID 63943923
3-(2-nitrophenyl)sulfanylpyridine-4-carboxylic acid
CID 114289002
4-chloro-2-(2-nitrophenyl)sulfanylbenzoic acid
CID 63083195
3-chloro-4-(2-nitrophenyl)sulfanylbenzoic acid
CID 63089661
S-(2-nitrophenyl) benzenecarbothioate
CID 88807973
(2S)-2-amino-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 13375100
[4-(2-nitrophenyl)sulfanylphenyl]methanamine
CID 63807472
1-[4-(chloromethyl)phenyl]sulfanyl-2-nitrobenzene
CID 91880583

Frequently Asked Questions

What is the IUPAC name of 5-(2-nitrophenyl)sulfanylfuran-2-carboxylic acid?
The IUPAC name of 5-(2-nitrophenyl)sulfanylfuran-2-carboxylic acid (CID 62205515) is 5-(2-nitrophenyl)sulfanylfuran-2-carboxylic acid.
What is the SMILES notation for 5-(2-nitrophenyl)sulfanylfuran-2-carboxylic acid?
The canonical SMILES for 5-(2-nitrophenyl)sulfanylfuran-2-carboxylic acid is O=C(O)c1ccc(Sc2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of 5-(2-nitrophenyl)sulfanylfuran-2-carboxylic acid?
The InChIKey is MSTGXMNMOPNHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO5S/c13-11(14)8-5-6-10(17-8)18-9-4-2-1-3-7(9)12(15)16/h1-6H,(H,13,14).
What are the key properties of 5-(2-nitrophenyl)sulfanylfuran-2-carboxylic acid?
5-(2-nitrophenyl)sulfanylfuran-2-carboxylic acid has a molecular weight of 265.25 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-nitrophenyl)sulfanylfuran-2-carboxylic acid is sourced from PubChem (CID 62205515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).