[1,3,5,7-tetrahydroxy-2-[3-(trifluoromethyl)phenyl]sulfonyloxy-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] 3-(trifluoromethyl)benzenesulfonate

C24H16F6N2O10S2 — CID 91246693

IUPAC[1,3,5,7-tetrahydroxy-2-[3-(trifluoromethyl)phenyl]sulfonyloxy-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] 3-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)(On1c(O)c2c(c1O)Cc1c(c(O)n(OS(=O)(=O)c3cccc(C(F)(F)F)c3)c1O)C2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H16F6N2O10S2/c25-23(26,27)11-3-1-5-13(7-11)43(37,38)41-31-19(33)15-9-17-18(10-16(15)20(31)34)22(36)32(21(17)35)42-44(39,40)14-6-2-4-12(8-14)24(28,29)30/h1-8,33-36H,9-10H2
InChIKeyRVHLLPNMCNBGCT-UHFFFAOYSA-N
MW670.52 g/mol
LogP3.28
Rot. Bonds6

About [1,3,5,7-tetrahydroxy-2-[3-(trifluoromethyl)phenyl]sulfonyloxy-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] 3-(trifluoromethyl)benzenesulfonate

[1,3,5,7-tetrahydroxy-2-[3-(trifluoromethyl)phenyl]sulfonyloxy-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 91246693) has the molecular formula C24H16F6N2O10S2 and a molecular weight of 670.52 g/mol. Its IUPAC name is [1,3,5,7-tetrahydroxy-2-[3-(trifluoromethyl)phenyl]sulfonyloxy-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[1,3,5,7-tetrahydroxy-2-[3-(trifluoromethyl)phenyl]sulfonyloxy-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID91246693
Molecular FormulaC24H16F6N2O10S2
Molecular Weight670.52 g/mol
Exact Mass670.02
IUPAC Name[1,3,5,7-tetrahydroxy-2-[3-(trifluoromethyl)phenyl]sulfonyloxy-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] 3-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)(On1c(O)c2c(c1O)Cc1c(c(O)n(OS(=O)(=O)c3cccc(C(F)(F)F)c3)c1O)C2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H16F6N2O10S2/c25-23(26,27)11-3-1-5-13(7-11)43(37,38)41-31-19(33)15-9-17-18(10-16(15)20(31)34)22(36)32(21(17)35)42-44(39,40)14-6-2-4-12(8-14)24(28,29)30/h1-8,33-36H,9-10H2
InChIKeyRVHLLPNMCNBGCT-UHFFFAOYSA-N
XLogP3.28
TPSA177.52 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.52
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze [1,3,5,7-tetrahydroxy-2-[3-(trifluoromethyl)phenyl]sulfonyloxy-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] 3-(trifluoromethyl)benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3,5,9,11-tetrahydroxy-10-[3-(trifluoromethyl)phenyl]sulfonyloxy-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 3-(trifluoromethyl)benzenesulfonate
CID 90721959
6-[3-(trifluoromethyl)phenyl]sulfonyloxyhexa-2,4-diynyl 3-(trifluoromethyl)benzenesulfonate
CID 23452805
potassium [3-(trifluoromethyl)phenyl]sulfonylazanide
CID 131721326
CID 70262336
CID 70262336
2,2-difluoro-2-[3-(trifluoromethyl)phenyl]sulfonylacetic acid
CID 81218082
[4-[3-(trifluoromethyl)benzoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 162354741
(3-formylphenyl) 3-(trifluoromethyl)benzenesulfonate
CID 31481311
[4-[[cyclobutanecarbonyl(cyclopropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71959259
methanidyl-[3-(trifluoromethyl)phenyl]sulfonylazanium
CID 59280550
1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 697906
4-cyclopropylidene-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 121187233
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 10709847

Frequently Asked Questions

What is the IUPAC name of [1,3,5,7-tetrahydroxy-2-[3-(trifluoromethyl)phenyl]sulfonyloxy-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [1,3,5,7-tetrahydroxy-2-[3-(trifluoromethyl)phenyl]sulfonyloxy-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] 3-(trifluoromethyl)benzenesulfonate (CID 91246693) is [1,3,5,7-tetrahydroxy-2-[3-(trifluoromethyl)phenyl]sulfonyloxy-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [1,3,5,7-tetrahydroxy-2-[3-(trifluoromethyl)phenyl]sulfonyloxy-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [1,3,5,7-tetrahydroxy-2-[3-(trifluoromethyl)phenyl]sulfonyloxy-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] 3-(trifluoromethyl)benzenesulfonate is O=S(=O)(On1c(O)c2c(c1O)Cc1c(c(O)n(OS(=O)(=O)c3cccc(C(F)(F)F)c3)c1O)C2)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [1,3,5,7-tetrahydroxy-2-[3-(trifluoromethyl)phenyl]sulfonyloxy-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is RVHLLPNMCNBGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F6N2O10S2/c25-23(26,27)11-3-1-5-13(7-11)43(37,38)41-31-19(33)15-9-17-18(10-16(15)20(31)34)22(36)32(21(17)35)42-44(39,40)14-6-2-4-12(8-14)24(28,29)30/h1-8,33-36H,9-10H2.
What are the key properties of [1,3,5,7-tetrahydroxy-2-[3-(trifluoromethyl)phenyl]sulfonyloxy-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] 3-(trifluoromethyl)benzenesulfonate?
[1,3,5,7-tetrahydroxy-2-[3-(trifluoromethyl)phenyl]sulfonyloxy-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 670.52 g/mol, XLogP of 3.28, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3,5,7-tetrahydroxy-2-[3-(trifluoromethyl)phenyl]sulfonyloxy-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 91246693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).