[5-(1,3-dioxoisoindol-2-yl)-1,1,1-trifluoropentan-2-yl] 4-methylbenzenesulfonate

C20H18F3NO5S — CID 594757

IUPAC[5-(1,3-dioxoisoindol-2-yl)-1,1,1-trifluoropentan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(CCCN2C(=O)c3ccccc3C2=O)C(F)(F)F)cc1
InChIInChI=1S/C20H18F3NO5S/c1-13-8-10-14(11-9-13)30(27,28)29-17(20(21,22)23)7-4-12-24-18(25)15-5-2-3-6-16(15)19(24)26/h2-3,5-6,8-11,17H,4,7,12H2,1H3
InChIKeyIWLPKRNSHXEWPJ-UHFFFAOYSA-N
MW441.43 g/mol
LogP3.71
Rot. Bonds7

About [5-(1,3-dioxoisoindol-2-yl)-1,1,1-trifluoropentan-2-yl] 4-methylbenzenesulfonate

[5-(1,3-dioxoisoindol-2-yl)-1,1,1-trifluoropentan-2-yl] 4-methylbenzenesulfonate (PubChem CID 594757) has the molecular formula C20H18F3NO5S and a molecular weight of 441.43 g/mol. Its IUPAC name is [5-(1,3-dioxoisoindol-2-yl)-1,1,1-trifluoropentan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-(1,3-dioxoisoindol-2-yl)-1,1,1-trifluoropentan-2-yl] 4-methylbenzenesulfonate
PubChem CID594757
Molecular FormulaC20H18F3NO5S
Molecular Weight441.43 g/mol
Exact Mass441.09
IUPAC Name[5-(1,3-dioxoisoindol-2-yl)-1,1,1-trifluoropentan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(CCCN2C(=O)c3ccccc3C2=O)C(F)(F)F)cc1
InChIInChI=1S/C20H18F3NO5S/c1-13-8-10-14(11-9-13)30(27,28)29-17(20(21,22)23)7-4-12-24-18(25)15-5-2-3-6-16(15)19(24)26/h2-3,5-6,8-11,17H,4,7,12H2,1H3
InChIKeyIWLPKRNSHXEWPJ-UHFFFAOYSA-N
XLogP3.71
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(1,3-dioxoisoindol-2-yl)-1,1,1-trifluoropentan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [5-(1,3-dioxoisoindol-2-yl)-1,1,1-trifluoropentan-2-yl] 4-methylbenzenesulfonate (CID 594757) is [5-(1,3-dioxoisoindol-2-yl)-1,1,1-trifluoropentan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [5-(1,3-dioxoisoindol-2-yl)-1,1,1-trifluoropentan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [5-(1,3-dioxoisoindol-2-yl)-1,1,1-trifluoropentan-2-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(CCCN2C(=O)c3ccccc3C2=O)C(F)(F)F)cc1.
What is the InChIKey of [5-(1,3-dioxoisoindol-2-yl)-1,1,1-trifluoropentan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is IWLPKRNSHXEWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO5S/c1-13-8-10-14(11-9-13)30(27,28)29-17(20(21,22)23)7-4-12-24-18(25)15-5-2-3-6-16(15)19(24)26/h2-3,5-6,8-11,17H,4,7,12H2,1H3.
What are the key properties of [5-(1,3-dioxoisoindol-2-yl)-1,1,1-trifluoropentan-2-yl] 4-methylbenzenesulfonate?
[5-(1,3-dioxoisoindol-2-yl)-1,1,1-trifluoropentan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 441.43 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-dioxoisoindol-2-yl)-1,1,1-trifluoropentan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 594757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).