[3,5,9,11-tetrahydroxy-10-(2,2,2-trifluoroethylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 2,2,2-trifluoroethanesulfonate

C16H12F6N2O10S2 — CID 91376668

IUPAC[3,5,9,11-tetrahydroxy-10-(2,2,2-trifluoroethylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 2,2,2-trifluoroethanesulfonate
SMILESO=S(=O)(CC(F)(F)F)On1c(O)c2c(c1O)C1C=CC2c2c1c(O)n(OS(=O)(=O)CC(F)(F)F)c2O
InChIInChI=1S/C16H12F6N2O10S2/c17-15(18,19)3-35(29,30)33-23-11(25)7-5-1-2-6(9(7)13(23)27)10-8(5)12(26)24(14(10)28)34-36(31,32)4-16(20,21)22/h1-2,5-6,25-28H,3-4H2
InChIKeyWWGYUBXXQDHWRQ-UHFFFAOYSA-N
MW570.40 g/mol
LogP0.90
Rot. Bonds6

About [3,5,9,11-tetrahydroxy-10-(2,2,2-trifluoroethylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 2,2,2-trifluoroethanesulfonate

[3,5,9,11-tetrahydroxy-10-(2,2,2-trifluoroethylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 2,2,2-trifluoroethanesulfonate (PubChem CID 91376668) has the molecular formula C16H12F6N2O10S2 and a molecular weight of 570.40 g/mol. Its IUPAC name is [3,5,9,11-tetrahydroxy-10-(2,2,2-trifluoroethylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Name[3,5,9,11-tetrahydroxy-10-(2,2,2-trifluoroethylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 2,2,2-trifluoroethanesulfonate
PubChem CID91376668
Molecular FormulaC16H12F6N2O10S2
Molecular Weight570.40 g/mol
Exact Mass569.98
IUPAC Name[3,5,9,11-tetrahydroxy-10-(2,2,2-trifluoroethylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 2,2,2-trifluoroethanesulfonate
SMILESO=S(=O)(CC(F)(F)F)On1c(O)c2c(c1O)C1C=CC2c2c1c(O)n(OS(=O)(=O)CC(F)(F)F)c2O
InChIInChI=1S/C16H12F6N2O10S2/c17-15(18,19)3-35(29,30)33-23-11(25)7-5-1-2-6(9(7)13(23)27)10-8(5)12(26)24(14(10)28)34-36(31,32)4-16(20,21)22/h1-2,5-6,25-28H,3-4H2
InChIKeyWWGYUBXXQDHWRQ-UHFFFAOYSA-N
XLogP0.90
TPSA177.52 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.40
LogP ≤ 50.90
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-(2,2,2-trifluoroethylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 2,2,2-trifluoroethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,5,9,11-tetrahydroxy-10-(2,2,2-trifluoroethylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 2,2,2-trifluoroethanesulfonate?
The IUPAC name of [3,5,9,11-tetrahydroxy-10-(2,2,2-trifluoroethylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 2,2,2-trifluoroethanesulfonate (CID 91376668) is [3,5,9,11-tetrahydroxy-10-(2,2,2-trifluoroethylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for [3,5,9,11-tetrahydroxy-10-(2,2,2-trifluoroethylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 2,2,2-trifluoroethanesulfonate?
The canonical SMILES for [3,5,9,11-tetrahydroxy-10-(2,2,2-trifluoroethylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 2,2,2-trifluoroethanesulfonate is O=S(=O)(CC(F)(F)F)On1c(O)c2c(c1O)C1C=CC2c2c1c(O)n(OS(=O)(=O)CC(F)(F)F)c2O.
What is the InChIKey of [3,5,9,11-tetrahydroxy-10-(2,2,2-trifluoroethylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 2,2,2-trifluoroethanesulfonate?
The InChIKey is WWGYUBXXQDHWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6N2O10S2/c17-15(18,19)3-35(29,30)33-23-11(25)7-5-1-2-6(9(7)13(23)27)10-8(5)12(26)24(14(10)28)34-36(31,32)4-16(20,21)22/h1-2,5-6,25-28H,3-4H2.
What are the key properties of [3,5,9,11-tetrahydroxy-10-(2,2,2-trifluoroethylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 2,2,2-trifluoroethanesulfonate?
[3,5,9,11-tetrahydroxy-10-(2,2,2-trifluoroethylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 2,2,2-trifluoroethanesulfonate has a molecular weight of 570.40 g/mol, XLogP of 0.90, 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-(2,2,2-trifluoroethylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 91376668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).