5-(2-acetyloxyethyldisulfanyl)-2-nitrobenzoic acid;ethane

C13H17NO6S2 — CID 172606325

IUPAC5-(2-acetyloxyethyldisulfanyl)-2-nitrobenzoic acid;ethane
SMILESCC.CC(=O)OCCSSc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C11H11NO6S2.C2H6/c1-7(13)18-4-5-19-20-8-2-3-10(12(16)17)9(6-8)11(14)15;1-2/h2-3,6H,4-5H2,1H3,(H,14,15);1-2H3
InChIKeyOPDVBHGJZBGUPJ-UHFFFAOYSA-N
MW347.41 g/mol
LogP3.62
Rot. Bonds7

About 5-(2-acetyloxyethyldisulfanyl)-2-nitrobenzoic acid;ethane

5-(2-acetyloxyethyldisulfanyl)-2-nitrobenzoic acid;ethane (PubChem CID 172606325) has the molecular formula C13H17NO6S2 and a molecular weight of 347.41 g/mol. Its IUPAC name is 5-(2-acetyloxyethyldisulfanyl)-2-nitrobenzoic acid;ethane.

Molecular Properties

Compound Name5-(2-acetyloxyethyldisulfanyl)-2-nitrobenzoic acid;ethane
PubChem CID172606325
Molecular FormulaC13H17NO6S2
Molecular Weight347.41 g/mol
Exact Mass347.05
IUPAC Name5-(2-acetyloxyethyldisulfanyl)-2-nitrobenzoic acid;ethane
SMILESCC.CC(=O)OCCSSc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C11H11NO6S2.C2H6/c1-7(13)18-4-5-19-20-8-2-3-10(12(16)17)9(6-8)11(14)15;1-2/h2-3,6H,4-5H2,1H3,(H,14,15);1-2H3
InChIKeyOPDVBHGJZBGUPJ-UHFFFAOYSA-N
XLogP3.62
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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

5-[7-[(3-carboxy-4-nitrophenyl)disulfanyl]heptyldisulfanyl]-2-nitrobenzoic acid
CID 100996196
5-(2-methoxyethylsulfanyl)-2-nitrobenzoic acid
CID 43445975
2-nitro-5-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyldisulfanyl]benzoic acid
CID 87695706
methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate
CID 15006931
ethane;methyl 5-(methyldisulfanyl)-2-nitrobenzoate
CID 90819831
5-(2-methylbutylsulfanyl)-2-nitrobenzoic acid
CID 107747362
5-(5-methylpyrimidin-2-yl)sulfanyl-2-nitrobenzoic acid
CID 61382645
2-nitro-5-[[(1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyldisulfanyl]benzoic acid
CID 87695894
5-[(3-carboxy-4-nitrophenyl)methyl]-2-nitrobenzoic acid
CID 177311055
CID 131882464
CID 131882464
5-methylsulfanyl-2-nitrobenzamide
CID 43091237
5-methylsulfanyl-2-nitrobenzohydrazide
CID 43091236

Frequently Asked Questions

What is the IUPAC name of 5-(2-acetyloxyethyldisulfanyl)-2-nitrobenzoic acid;ethane?
The IUPAC name of 5-(2-acetyloxyethyldisulfanyl)-2-nitrobenzoic acid;ethane (CID 172606325) is 5-(2-acetyloxyethyldisulfanyl)-2-nitrobenzoic acid;ethane.
What is the SMILES notation for 5-(2-acetyloxyethyldisulfanyl)-2-nitrobenzoic acid;ethane?
The canonical SMILES for 5-(2-acetyloxyethyldisulfanyl)-2-nitrobenzoic acid;ethane is CC.CC(=O)OCCSSc1ccc([N+](=O)[O-])c(C(=O)O)c1.
What is the InChIKey of 5-(2-acetyloxyethyldisulfanyl)-2-nitrobenzoic acid;ethane?
The InChIKey is OPDVBHGJZBGUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO6S2.C2H6/c1-7(13)18-4-5-19-20-8-2-3-10(12(16)17)9(6-8)11(14)15;1-2/h2-3,6H,4-5H2,1H3,(H,14,15);1-2H3.
What are the key properties of 5-(2-acetyloxyethyldisulfanyl)-2-nitrobenzoic acid;ethane?
5-(2-acetyloxyethyldisulfanyl)-2-nitrobenzoic acid;ethane has a molecular weight of 347.41 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-acetyloxyethyldisulfanyl)-2-nitrobenzoic acid;ethane is sourced from PubChem (CID 172606325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).