2-[5-acetyloxy-2-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxyphenyl]ethenesulfonic acid

C19H17NO10S — CID 89241479

IUPAC2-[5-acetyloxy-2-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxyphenyl]ethenesulfonic acid
SMILESCC(=O)Oc1ccc(OC(=O)Cc2cccc(CO[N+](=O)[O-])c2)c(C=CS(=O)(=O)O)c1
InChIInChI=1S/C19H17NO10S/c1-13(21)29-17-5-6-18(16(11-17)7-8-31(25,26)27)30-19(22)10-14-3-2-4-15(9-14)12-28-20(23)24/h2-9,11H,10,12H2,1H3,(H,25,26,27)
InChIKeyFZPNFCLMUQSZLE-UHFFFAOYSA-N
MW451.41 g/mol
LogP2.33
Rot. Bonds9

About 2-[5-acetyloxy-2-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxyphenyl]ethenesulfonic acid

2-[5-acetyloxy-2-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxyphenyl]ethenesulfonic acid (PubChem CID 89241479) has the molecular formula C19H17NO10S and a molecular weight of 451.41 g/mol. Its IUPAC name is 2-[5-acetyloxy-2-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxyphenyl]ethenesulfonic acid.

Molecular Properties

Compound Name2-[5-acetyloxy-2-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxyphenyl]ethenesulfonic acid
PubChem CID89241479
Molecular FormulaC19H17NO10S
Molecular Weight451.41 g/mol
Exact Mass451.06
IUPAC Name2-[5-acetyloxy-2-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxyphenyl]ethenesulfonic acid
SMILESCC(=O)Oc1ccc(OC(=O)Cc2cccc(CO[N+](=O)[O-])c2)c(C=CS(=O)(=O)O)c1
InChIInChI=1S/C19H17NO10S/c1-13(21)29-17-5-6-18(16(11-17)7-8-31(25,26)27)30-19(22)10-14-3-2-4-15(9-14)12-28-20(23)24/h2-9,11H,10,12H2,1H3,(H,25,26,27)
InChIKeyFZPNFCLMUQSZLE-UHFFFAOYSA-N
XLogP2.33
TPSA159.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 2-[5-acetyloxy-2-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxyphenyl]ethenesulfonic acid?
The IUPAC name of 2-[5-acetyloxy-2-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxyphenyl]ethenesulfonic acid (CID 89241479) is 2-[5-acetyloxy-2-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxyphenyl]ethenesulfonic acid.
What is the SMILES notation for 2-[5-acetyloxy-2-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxyphenyl]ethenesulfonic acid?
The canonical SMILES for 2-[5-acetyloxy-2-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxyphenyl]ethenesulfonic acid is CC(=O)Oc1ccc(OC(=O)Cc2cccc(CO[N+](=O)[O-])c2)c(C=CS(=O)(=O)O)c1.
What is the InChIKey of 2-[5-acetyloxy-2-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxyphenyl]ethenesulfonic acid?
The InChIKey is FZPNFCLMUQSZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO10S/c1-13(21)29-17-5-6-18(16(11-17)7-8-31(25,26)27)30-19(22)10-14-3-2-4-15(9-14)12-28-20(23)24/h2-9,11H,10,12H2,1H3,(H,25,26,27).
What are the key properties of 2-[5-acetyloxy-2-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxyphenyl]ethenesulfonic acid?
2-[5-acetyloxy-2-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxyphenyl]ethenesulfonic acid has a molecular weight of 451.41 g/mol, XLogP of 2.33, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-acetyloxy-2-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxyphenyl]ethenesulfonic acid is sourced from PubChem (CID 89241479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).