[3,5,9,11-tetrahydroxy-10-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C20H8F18N2O10S2 — CID 90828968

IUPAC[3,5,9,11-tetrahydroxy-10-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(On1c(O)c2c(c1O)C1C=CC2c2c1c(O)n(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H8F18N2O10S2/c21-13(22,17(29,30)31)15(25,26)19(35,36)51(45,46)49-39-9(41)5-3-1-2-4(7(5)11(39)43)8-6(3)10(42)40(12(8)44)50-52(47,48)20(37,38)16(27,28)14(23,24)18(32,33)34/h1-4,41-44H
InChIKeyUSMYUXURDPQEFU-UHFFFAOYSA-N
MW842.39 g/mol
LogP4.63
Rot. Bonds10

About [3,5,9,11-tetrahydroxy-10-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[3,5,9,11-tetrahydroxy-10-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 90828968) has the molecular formula C20H8F18N2O10S2 and a molecular weight of 842.39 g/mol. Its IUPAC name is [3,5,9,11-tetrahydroxy-10-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[3,5,9,11-tetrahydroxy-10-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID90828968
Molecular FormulaC20H8F18N2O10S2
Molecular Weight842.39 g/mol
Exact Mass841.93
IUPAC Name[3,5,9,11-tetrahydroxy-10-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(On1c(O)c2c(c1O)C1C=CC2c2c1c(O)n(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H8F18N2O10S2/c21-13(22,17(29,30)31)15(25,26)19(35,36)51(45,46)49-39-9(41)5-3-1-2-4(7(5)11(39)43)8-6(3)10(42)40(12(8)44)50-52(47,48)20(37,38)16(27,28)14(23,24)18(32,33)34/h1-4,41-44H
InChIKeyUSMYUXURDPQEFU-UHFFFAOYSA-N
XLogP4.63
TPSA177.52 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.39
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [3,5,9,11-tetrahydroxy-10-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,5,9,11-tetrahydroxy-10-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [3,5,9,11-tetrahydroxy-10-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 90828968) is [3,5,9,11-tetrahydroxy-10-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [3,5,9,11-tetrahydroxy-10-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [3,5,9,11-tetrahydroxy-10-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(On1c(O)c2c(c1O)C1C=CC2c2c1c(O)n(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [3,5,9,11-tetrahydroxy-10-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is USMYUXURDPQEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8F18N2O10S2/c21-13(22,17(29,30)31)15(25,26)19(35,36)51(45,46)49-39-9(41)5-3-1-2-4(7(5)11(39)43)8-6(3)10(42)40(12(8)44)50-52(47,48)20(37,38)16(27,28)14(23,24)18(32,33)34/h1-4,41-44H.
What are the key properties of [3,5,9,11-tetrahydroxy-10-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[3,5,9,11-tetrahydroxy-10-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 842.39 g/mol, XLogP of 4.63, 10 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-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 90828968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).