[5-[2-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 4-(trifluoromethyl)benzenesulfonate

C33H14F12N2O10S2 — CID 87581119

IUPAC[5-[2-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 4-(trifluoromethyl)benzenesulfonate
SMILESO=C1c2ccc(C(c3ccc4c(c3)C(=O)N(OS(=O)(=O)c3ccc(C(F)(F)F)cc3)C4=O)(C(F)(F)F)C(F)(F)F)cc2C(=O)N1OS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C33H14F12N2O10S2/c34-30(35,36)15-1-7-19(8-2-15)58(52,53)56-46-25(48)21-11-5-17(13-23(21)27(46)50)29(32(40,41)42,33(43,44)45)18-6-12-22-24(14-18)28(51)47(26(22)49)57-59(54,55)20-9-3-16(4-10-20)31(37,38)39/h1-14H
InChIKeyCEWVQEXXKWVLPP-UHFFFAOYSA-N
MW890.59 g/mol
LogP6.97
Rot. Bonds8

About [5-[2-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 4-(trifluoromethyl)benzenesulfonate

[5-[2-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 4-(trifluoromethyl)benzenesulfonate (PubChem CID 87581119) has the molecular formula C33H14F12N2O10S2 and a molecular weight of 890.59 g/mol. Its IUPAC name is [5-[2-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[5-[2-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 4-(trifluoromethyl)benzenesulfonate
PubChem CID87581119
Molecular FormulaC33H14F12N2O10S2
Molecular Weight890.59 g/mol
Exact Mass889.99
IUPAC Name[5-[2-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 4-(trifluoromethyl)benzenesulfonate
SMILESO=C1c2ccc(C(c3ccc4c(c3)C(=O)N(OS(=O)(=O)c3ccc(C(F)(F)F)cc3)C4=O)(C(F)(F)F)C(F)(F)F)cc2C(=O)N1OS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C33H14F12N2O10S2/c34-30(35,36)15-1-7-19(8-2-15)58(52,53)56-46-25(48)21-11-5-17(13-23(21)27(46)50)29(32(40,41)42,33(43,44)45)18-6-12-22-24(14-18)28(51)47(26(22)49)57-59(54,55)20-9-3-16(4-10-20)31(37,38)39/h1-14H
InChIKeyCEWVQEXXKWVLPP-UHFFFAOYSA-N
XLogP6.97
TPSA161.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.59
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [5-[2-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 4-(trifluoromethyl)benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [5-[2-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 4-(trifluoromethyl)benzenesulfonate (CID 87581119) is [5-[2-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [5-[2-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [5-[2-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 4-(trifluoromethyl)benzenesulfonate is O=C1c2ccc(C(c3ccc4c(c3)C(=O)N(OS(=O)(=O)c3ccc(C(F)(F)F)cc3)C4=O)(C(F)(F)F)C(F)(F)F)cc2C(=O)N1OS(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [5-[2-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 4-(trifluoromethyl)benzenesulfonate?
The InChIKey is CEWVQEXXKWVLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H14F12N2O10S2/c34-30(35,36)15-1-7-19(8-2-15)58(52,53)56-46-25(48)21-11-5-17(13-23(21)27(46)50)29(32(40,41)42,33(43,44)45)18-6-12-22-24(14-18)28(51)47(26(22)49)57-59(54,55)20-9-3-16(4-10-20)31(37,38)39/h1-14H.
What are the key properties of [5-[2-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 4-(trifluoromethyl)benzenesulfonate?
[5-[2-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 4-(trifluoromethyl)benzenesulfonate has a molecular weight of 890.59 g/mol, XLogP of 6.97, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 87581119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).