[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

C26H16F6N2O10S2 — CID 90721959

IUPAC[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
SMILESO=S(=O)(On1c(O)c2c(c1O)C1C=CC2c2c1c(O)n(OS(=O)(=O)c1cccc(C(F)(F)F)c1)c2O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H16F6N2O10S2/c27-25(28,29)11-3-1-5-13(9-11)45(39,40)43-33-21(35)17-15-7-8-16(18(17)22(33)36)20-19(15)23(37)34(24(20)38)44-46(41,42)14-6-2-4-12(10-14)26(30,31)32/h1-10,15-16,35-38H
InChIKeyYKZLRXQZINSMEQ-UHFFFAOYSA-N
MW694.54 g/mol
LogP3.93
Rot. Bonds6

About [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

[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 (PubChem CID 90721959) has the molecular formula C26H16F6N2O10S2 and a molecular weight of 694.54 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID90721959
Molecular FormulaC26H16F6N2O10S2
Molecular Weight694.54 g/mol
Exact Mass694.02
IUPAC Name[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
SMILESO=S(=O)(On1c(O)c2c(c1O)C1C=CC2c2c1c(O)n(OS(=O)(=O)c1cccc(C(F)(F)F)c1)c2O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H16F6N2O10S2/c27-25(28,29)11-3-1-5-13(9-11)45(39,40)43-33-21(35)17-15-7-8-16(18(17)22(33)36)20-19(15)23(37)34(24(20)38)44-46(41,42)14-6-2-4-12(10-14)26(30,31)32/h1-10,15-16,35-38H
InChIKeyYKZLRXQZINSMEQ-UHFFFAOYSA-N
XLogP3.93
TPSA177.52 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.54
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[1,3,5,7-tetrahydroxy-2-[3-(trifluoromethyl)phenyl]sulfonyloxy-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] 3-(trifluoromethyl)benzenesulfonate
CID 91246693
6-[3-(trifluoromethyl)phenyl]sulfonyloxyhexa-2,4-diynyl 3-(trifluoromethyl)benzenesulfonate
CID 23452805
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CID 139924217
(3-formylphenyl) 3-(trifluoromethyl)benzenesulfonate
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CID 71959259
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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=S(=O)(On1c(O)c2c(c1O)C1C=CC2c2c1c(O)n(OS(=O)(=O)c1cccc(C(F)(F)F)c1)c2O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [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?
The InChIKey is YKZLRXQZINSMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F6N2O10S2/c27-25(28,29)11-3-1-5-13(9-11)45(39,40)43-33-21(35)17-15-7-8-16(18(17)22(33)36)20-19(15)23(37)34(24(20)38)44-46(41,42)14-6-2-4-12(10-14)26(30,31)32/h1-10,15-16,35-38H.
What are the key properties of [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?
[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 has a molecular weight of 694.54 g/mol, XLogP of 3.93, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 90721959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).