2-(4-acetyloxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid

C17H11NO9S — CID 58288723

IUPAC2-(4-acetyloxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid
SMILESCC(=O)Oc1ccc(S(=O)(=O)ON2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C17H11NO9S/c1-9(19)26-11-3-5-12(6-4-11)28(24,25)27-18-15(20)13-7-2-10(17(22)23)8-14(13)16(18)21/h2-8H,1H3,(H,22,23)
InChIKeyTWTJKTQGQANHBJ-UHFFFAOYSA-N
MW405.34 g/mol
LogP1.23
Rot. Bonds5

About 2-(4-acetyloxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid

2-(4-acetyloxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 58288723) has the molecular formula C17H11NO9S and a molecular weight of 405.34 g/mol. Its IUPAC name is 2-(4-acetyloxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-acetyloxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID58288723
Molecular FormulaC17H11NO9S
Molecular Weight405.34 g/mol
Exact Mass405.02
IUPAC Name2-(4-acetyloxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid
SMILESCC(=O)Oc1ccc(S(=O)(=O)ON2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C17H11NO9S/c1-9(19)26-11-3-5-12(6-4-11)28(24,25)27-18-15(20)13-7-2-10(17(22)23)8-14(13)16(18)21/h2-8H,1H3,(H,22,23)
InChIKeyTWTJKTQGQANHBJ-UHFFFAOYSA-N
XLogP1.23
TPSA144.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyloxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-(4-acetyloxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid (CID 58288723) is 2-(4-acetyloxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(4-acetyloxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-(4-acetyloxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid is CC(=O)Oc1ccc(S(=O)(=O)ON2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1.
What is the InChIKey of 2-(4-acetyloxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is TWTJKTQGQANHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO9S/c1-9(19)26-11-3-5-12(6-4-11)28(24,25)27-18-15(20)13-7-2-10(17(22)23)8-14(13)16(18)21/h2-8H,1H3,(H,22,23).
What are the key properties of 2-(4-acetyloxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid?
2-(4-acetyloxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 405.34 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyloxyphenyl)sulfonyloxy-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 58288723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).