5-acetyloxy-2-[3-(2-nitrooxyethoxy)propanoyloxy]benzenesulfonic acid

C13H15NO11S — CID 89241532

IUPAC5-acetyloxy-2-[3-(2-nitrooxyethoxy)propanoyloxy]benzenesulfonic acid
SMILESCC(=O)Oc1ccc(OC(=O)CCOCCO[N+](=O)[O-])c(S(=O)(=O)O)c1
InChIInChI=1S/C13H15NO11S/c1-9(15)24-10-2-3-11(12(8-10)26(19,20)21)25-13(16)4-5-22-6-7-23-14(17)18/h2-3,8H,4-7H2,1H3,(H,19,20,21)
InChIKeyJDERWRQIRPHYHL-UHFFFAOYSA-N
MW393.33 g/mol
LogP0.38
Rot. Bonds10

About 5-acetyloxy-2-[3-(2-nitrooxyethoxy)propanoyloxy]benzenesulfonic acid

5-acetyloxy-2-[3-(2-nitrooxyethoxy)propanoyloxy]benzenesulfonic acid (PubChem CID 89241532) has the molecular formula C13H15NO11S and a molecular weight of 393.33 g/mol. Its IUPAC name is 5-acetyloxy-2-[3-(2-nitrooxyethoxy)propanoyloxy]benzenesulfonic acid.

Molecular Properties

Compound Name5-acetyloxy-2-[3-(2-nitrooxyethoxy)propanoyloxy]benzenesulfonic acid
PubChem CID89241532
Molecular FormulaC13H15NO11S
Molecular Weight393.33 g/mol
Exact Mass393.04
IUPAC Name5-acetyloxy-2-[3-(2-nitrooxyethoxy)propanoyloxy]benzenesulfonic acid
SMILESCC(=O)Oc1ccc(OC(=O)CCOCCO[N+](=O)[O-])c(S(=O)(=O)O)c1
InChIInChI=1S/C13H15NO11S/c1-9(15)24-10-2-3-11(12(8-10)26(19,20)21)25-13(16)4-5-22-6-7-23-14(17)18/h2-3,8H,4-7H2,1H3,(H,19,20,21)
InChIKeyJDERWRQIRPHYHL-UHFFFAOYSA-N
XLogP0.38
TPSA168.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(4-acetyloxy-3-sulfamoylphenyl) acetate
CID 117060873
2-[5-acetyloxy-2-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxyphenyl]ethenesulfonic acid
CID 89241479
[4-[(4-acetyloxy-2-methylsulfonylphenoxy)-chlorophosphanyl]oxy-3-methylsulfonylphenyl] acetate
CID 170380636
[4-(4-acetyloxy-2-nitrophenoxy)phenyl] acetate
CID 141129128
4-acetyloxy-3-nitrobenzenesulfonic acid
CID 71346838
(4-sulfamoylphenyl) 4-nitrooxybutanoate
CID 69266223
4-acetyloxy-2,6-dinitrobenzenesulfonic acid
CID 131977049
2-[6-(4-nitrooxybutanoyloxy)naphthalen-2-yl]propanoic acid
CID 89407344
(2,5-dioxopyrrolidin-1-yl) 2-[2-[3-[4-(hydroxymethyl)-3-nitrophenoxy]-3-oxopropoxy]ethoxy]propanoate
CID 175107466
3-nitro-4-propanoyloxybenzenesulfonic acid
CID 170621408
[3-(difluoromethoxy)-4-nitrophenyl] acetate
CID 91579036
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 166552691

Frequently Asked Questions

What is the IUPAC name of 5-acetyloxy-2-[3-(2-nitrooxyethoxy)propanoyloxy]benzenesulfonic acid?
The IUPAC name of 5-acetyloxy-2-[3-(2-nitrooxyethoxy)propanoyloxy]benzenesulfonic acid (CID 89241532) is 5-acetyloxy-2-[3-(2-nitrooxyethoxy)propanoyloxy]benzenesulfonic acid.
What is the SMILES notation for 5-acetyloxy-2-[3-(2-nitrooxyethoxy)propanoyloxy]benzenesulfonic acid?
The canonical SMILES for 5-acetyloxy-2-[3-(2-nitrooxyethoxy)propanoyloxy]benzenesulfonic acid is CC(=O)Oc1ccc(OC(=O)CCOCCO[N+](=O)[O-])c(S(=O)(=O)O)c1.
What is the InChIKey of 5-acetyloxy-2-[3-(2-nitrooxyethoxy)propanoyloxy]benzenesulfonic acid?
The InChIKey is JDERWRQIRPHYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO11S/c1-9(15)24-10-2-3-11(12(8-10)26(19,20)21)25-13(16)4-5-22-6-7-23-14(17)18/h2-3,8H,4-7H2,1H3,(H,19,20,21).
What are the key properties of 5-acetyloxy-2-[3-(2-nitrooxyethoxy)propanoyloxy]benzenesulfonic acid?
5-acetyloxy-2-[3-(2-nitrooxyethoxy)propanoyloxy]benzenesulfonic acid has a molecular weight of 393.33 g/mol, XLogP of 0.38, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyloxy-2-[3-(2-nitrooxyethoxy)propanoyloxy]benzenesulfonic acid is sourced from PubChem (CID 89241532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).