1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindole-5-carboxylic acid

C15H5F4NO8S — CID 58288793

IUPAC1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(OS(=O)(=O)c1c(F)c(F)c(O)c(F)c1F)C2=O
InChIInChI=1S/C15H5F4NO8S/c16-7-9(18)12(10(19)8(17)11(7)21)29(26,27)28-20-13(22)5-2-1-4(15(24)25)3-6(5)14(20)23/h1-3,21H,(H,24,25)
InChIKeyKCAXYEURALNTCV-UHFFFAOYSA-N
MW435.26 g/mol
LogP1.56
Rot. Bonds4

About 1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindole-5-carboxylic acid

1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindole-5-carboxylic acid (PubChem CID 58288793) has the molecular formula C15H5F4NO8S and a molecular weight of 435.26 g/mol. Its IUPAC name is 1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindole-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindole-5-carboxylic acid
PubChem CID58288793
Molecular FormulaC15H5F4NO8S
Molecular Weight435.26 g/mol
Exact Mass434.97
IUPAC Name1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(OS(=O)(=O)c1c(F)c(F)c(O)c(F)c1F)C2=O
InChIInChI=1S/C15H5F4NO8S/c16-7-9(18)12(10(19)8(17)11(7)21)29(26,27)28-20-13(22)5-2-1-4(15(24)25)3-6(5)14(20)23/h1-3,21H,(H,24,25)
InChIKeyKCAXYEURALNTCV-UHFFFAOYSA-N
XLogP1.56
TPSA138.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.26
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindole-5-carboxylic acid?
The IUPAC name of 1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindole-5-carboxylic acid (CID 58288793) is 1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindole-5-carboxylic acid.
What is the SMILES notation for 1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindole-5-carboxylic acid?
The canonical SMILES for 1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(OS(=O)(=O)c1c(F)c(F)c(O)c(F)c1F)C2=O.
What is the InChIKey of 1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindole-5-carboxylic acid?
The InChIKey is KCAXYEURALNTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H5F4NO8S/c16-7-9(18)12(10(19)8(17)11(7)21)29(26,27)28-20-13(22)5-2-1-4(15(24)25)3-6(5)14(20)23/h1-3,21H,(H,24,25).
What are the key properties of 1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindole-5-carboxylic acid?
1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindole-5-carboxylic acid has a molecular weight of 435.26 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonyloxyisoindole-5-carboxylic acid is sourced from PubChem (CID 58288793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).