2-nitrooxypropyl 4-sulfanylbenzoate

C10H11NO5S — CID 143690833

IUPAC2-nitrooxypropyl 4-sulfanylbenzoate
SMILESCC(COC(=O)c1ccc(S)cc1)O[N+](=O)[O-]
InChIInChI=1S/C10H11NO5S/c1-7(16-11(13)14)6-15-10(12)8-2-4-9(17)5-3-8/h2-5,7,17H,6H2,1H3
InChIKeyQIXVLLCTALKTNJ-UHFFFAOYSA-N
MW257.27 g/mol
LogP1.73
Rot. Bonds5

About 2-nitrooxypropyl 4-sulfanylbenzoate

2-nitrooxypropyl 4-sulfanylbenzoate (PubChem CID 143690833) has the molecular formula C10H11NO5S and a molecular weight of 257.27 g/mol. Its IUPAC name is 2-nitrooxypropyl 4-sulfanylbenzoate.

Molecular Properties

Compound Name2-nitrooxypropyl 4-sulfanylbenzoate
PubChem CID143690833
Molecular FormulaC10H11NO5S
Molecular Weight257.27 g/mol
Exact Mass257.04
IUPAC Name2-nitrooxypropyl 4-sulfanylbenzoate
SMILESCC(COC(=O)c1ccc(S)cc1)O[N+](=O)[O-]
InChIInChI=1S/C10H11NO5S/c1-7(16-11(13)14)6-15-10(12)8-2-4-9(17)5-3-8/h2-5,7,17H,6H2,1H3
InChIKeyQIXVLLCTALKTNJ-UHFFFAOYSA-N
XLogP1.73
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bis[(2S)-2-acetyloxypropyl] benzene-1,4-dicarboxylate
CID 67865625
2-(2-nitrooxyethoxy)ethyl 4-sulfanylbenzoate
CID 143690793
cesium 4-(2-methylpropoxycarbonyl)benzoate
CID 175246197
2-methylpropyl 4-aminobenzoate
CID 23616374
ethyl 4-(4-sulfanylphenyl)benzoate
CID 70674807
2-methylpropyl 4-(113C)methylidyneazaniumylbenzoate
CID 101210960
2-methylpropyl 4-methylsulfonylbenzoate
CID 19433711
2-methylpropyl 4-(hydroxymethyl)benzoate
CID 150293038
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
2-(4-methoxybenzoyl)oxypropyl 4-methoxybenzoate
CID 90778073
3-methoxypropyl 4-sulfanylbenzoate
CID 107018239
2-methylpropyl 4-(2-amino-2-sulfanylideneethyl)benzoate
CID 82179702

Frequently Asked Questions

What is the IUPAC name of 2-nitrooxypropyl 4-sulfanylbenzoate?
The IUPAC name of 2-nitrooxypropyl 4-sulfanylbenzoate (CID 143690833) is 2-nitrooxypropyl 4-sulfanylbenzoate.
What is the SMILES notation for 2-nitrooxypropyl 4-sulfanylbenzoate?
The canonical SMILES for 2-nitrooxypropyl 4-sulfanylbenzoate is CC(COC(=O)c1ccc(S)cc1)O[N+](=O)[O-].
What is the InChIKey of 2-nitrooxypropyl 4-sulfanylbenzoate?
The InChIKey is QIXVLLCTALKTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5S/c1-7(16-11(13)14)6-15-10(12)8-2-4-9(17)5-3-8/h2-5,7,17H,6H2,1H3.
What are the key properties of 2-nitrooxypropyl 4-sulfanylbenzoate?
2-nitrooxypropyl 4-sulfanylbenzoate has a molecular weight of 257.27 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrooxypropyl 4-sulfanylbenzoate is sourced from PubChem (CID 143690833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).