2-(4-formyl-2-nitrophenyl)sulfanylacetic acid

C9H7NO5S — CID 597325

IUPAC2-(4-formyl-2-nitrophenyl)sulfanylacetic acid
SMILESO=Cc1ccc(SCC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H7NO5S/c11-4-6-1-2-8(16-5-9(12)13)7(3-6)10(14)15/h1-4H,5H2,(H,12,13)
InChIKeyLCYXQRNOZVMFFY-UHFFFAOYSA-N
MW241.22 g/mol
LogP1.58
Rot. Bonds5

About 2-(4-formyl-2-nitrophenyl)sulfanylacetic acid

2-(4-formyl-2-nitrophenyl)sulfanylacetic acid (PubChem CID 597325) has the molecular formula C9H7NO5S and a molecular weight of 241.22 g/mol. Its IUPAC name is 2-(4-formyl-2-nitrophenyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(4-formyl-2-nitrophenyl)sulfanylacetic acid
PubChem CID597325
Molecular FormulaC9H7NO5S
Molecular Weight241.22 g/mol
Exact Mass241.00
IUPAC Name2-(4-formyl-2-nitrophenyl)sulfanylacetic acid
SMILESO=Cc1ccc(SCC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H7NO5S/c11-4-6-1-2-8(16-5-9(12)13)7(3-6)10(14)15/h1-4H,5H2,(H,12,13)
InChIKeyLCYXQRNOZVMFFY-UHFFFAOYSA-N
XLogP1.58
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2-(4-formyl-2-nitrophenyl)sulfanylacetamide
CID 114234644
2-(4-iodo-2-nitrophenyl)sulfanylacetic acid
CID 66065651
2-(4-formyl-2-nitrophenyl)acetic acid
CID 22931275
2-(4-methoxy-2-nitrophenyl)sulfanylacetic acid
CID 20522291
4-(2-methoxyethylsulfanyl)-3-nitrobenzaldehyde
CID 63803385
2-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfanylacetic acid
CID 11915938
2-[4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylacetic acid
CID 41016971
2-[4-(dimethylsulfamoyl)-2-nitrophenyl]sulfanylacetic acid
CID 43235168
2-(4-formyl-2-nitrophenoxy)acetic acid
CID 4763784
2-(2,4-dinitrophenyl)sulfanylacetic acid;[2-(2,4-dinitrophenyl)sulfanylacetyl]oxymethyl 2-(2,4-dinitrophenyl)sulfanylacetate;methanediol
CID 160925857
(4-formylphenyl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 1194476
4-hydroxy-3-nitrobenzaldehyde
CID 18169

Frequently Asked Questions

What is the IUPAC name of 2-(4-formyl-2-nitrophenyl)sulfanylacetic acid?
The IUPAC name of 2-(4-formyl-2-nitrophenyl)sulfanylacetic acid (CID 597325) is 2-(4-formyl-2-nitrophenyl)sulfanylacetic acid.
What is the SMILES notation for 2-(4-formyl-2-nitrophenyl)sulfanylacetic acid?
The canonical SMILES for 2-(4-formyl-2-nitrophenyl)sulfanylacetic acid is O=Cc1ccc(SCC(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-formyl-2-nitrophenyl)sulfanylacetic acid?
The InChIKey is LCYXQRNOZVMFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO5S/c11-4-6-1-2-8(16-5-9(12)13)7(3-6)10(14)15/h1-4H,5H2,(H,12,13).
What are the key properties of 2-(4-formyl-2-nitrophenyl)sulfanylacetic acid?
2-(4-formyl-2-nitrophenyl)sulfanylacetic acid has a molecular weight of 241.22 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formyl-2-nitrophenyl)sulfanylacetic acid is sourced from PubChem (CID 597325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).