[2-(1,3-dioxoisoindol-2-yl)oxysulfonylphenyl] butanoate

C18H15NO7S — CID 54081295

IUPAC[2-(1,3-dioxoisoindol-2-yl)oxysulfonylphenyl] butanoate
SMILESCCCC(=O)Oc1ccccc1S(=O)(=O)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H15NO7S/c1-2-7-16(20)25-14-10-5-6-11-15(14)27(23,24)26-19-17(21)12-8-3-4-9-13(12)18(19)22/h3-6,8-11H,2,7H2,1H3
InChIKeyMNHQJMHTKWQVQU-UHFFFAOYSA-N
MW389.39 g/mol
LogP2.31
Rot. Bonds6

About [2-(1,3-dioxoisoindol-2-yl)oxysulfonylphenyl] butanoate

[2-(1,3-dioxoisoindol-2-yl)oxysulfonylphenyl] butanoate (PubChem CID 54081295) has the molecular formula C18H15NO7S and a molecular weight of 389.39 g/mol. Its IUPAC name is [2-(1,3-dioxoisoindol-2-yl)oxysulfonylphenyl] butanoate.

Molecular Properties

Compound Name[2-(1,3-dioxoisoindol-2-yl)oxysulfonylphenyl] butanoate
PubChem CID54081295
Molecular FormulaC18H15NO7S
Molecular Weight389.39 g/mol
Exact Mass389.06
IUPAC Name[2-(1,3-dioxoisoindol-2-yl)oxysulfonylphenyl] butanoate
SMILESCCCC(=O)Oc1ccccc1S(=O)(=O)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H15NO7S/c1-2-7-16(20)25-14-10-5-6-11-15(14)27(23,24)26-19-17(21)12-8-3-4-9-13(12)18(19)22/h3-6,8-11H,2,7H2,1H3
InChIKeyMNHQJMHTKWQVQU-UHFFFAOYSA-N
XLogP2.31
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(1,3-dioxoisoindol-2-yl)oxysulfonylphenyl] butanoate?
The IUPAC name of [2-(1,3-dioxoisoindol-2-yl)oxysulfonylphenyl] butanoate (CID 54081295) is [2-(1,3-dioxoisoindol-2-yl)oxysulfonylphenyl] butanoate.
What is the SMILES notation for [2-(1,3-dioxoisoindol-2-yl)oxysulfonylphenyl] butanoate?
The canonical SMILES for [2-(1,3-dioxoisoindol-2-yl)oxysulfonylphenyl] butanoate is CCCC(=O)Oc1ccccc1S(=O)(=O)ON1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-(1,3-dioxoisoindol-2-yl)oxysulfonylphenyl] butanoate?
The InChIKey is MNHQJMHTKWQVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO7S/c1-2-7-16(20)25-14-10-5-6-11-15(14)27(23,24)26-19-17(21)12-8-3-4-9-13(12)18(19)22/h3-6,8-11H,2,7H2,1H3.
What are the key properties of [2-(1,3-dioxoisoindol-2-yl)oxysulfonylphenyl] butanoate?
[2-(1,3-dioxoisoindol-2-yl)oxysulfonylphenyl] butanoate has a molecular weight of 389.39 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-dioxoisoindol-2-yl)oxysulfonylphenyl] butanoate is sourced from PubChem (CID 54081295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).