[10-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-3,5,9,11-tetrahydroxy-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

C28H8F34N2O10S2 — CID 91045756

About [10-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-3,5,9,11-tetrahydroxy-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

[10-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-3,5,9,11-tetrahydroxy-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (PubChem CID 91045756) has the molecular formula C28H8F34N2O10S2 and a molecular weight of 1242.44 g/mol. Its IUPAC name is [10-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-3,5,9,11-tetrahydroxy-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.

Molecular Properties

• Compound Name: [10-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-3,5,9,11-tetrahydroxy-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
• PubChem CID: 91045756
• Molecular Formula: C28H8F34N2O10S2
• Molecular Weight: 1242.44 g/mol
• Exact Mass: 1241.91
• IUPAC Name: [10-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-3,5,9,11-tetrahydroxy-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
• SMILES: 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)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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C28H8F34N2O10S2/c29-13(30,17(37,38)21(45,46)25(53,54)55)15(33,34)19(41,42)23(49,50)27(59,60)75(69,70)73-63-9(65)5-3-1-2-4(7(5)11(63)67)8-6(3)10(66)64(12(8)68)74-76(71,72)28(61,62)24(51,52)20(43,44)16(35,36)14(31,32)18(39,40)22(47,48)26(56,57)58/h1-4,65-68H
• InChIKey: BLNUGHFOOFDOBY-UHFFFAOYSA-N
• XLogP: 9.71
• TPSA: 177.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1242.44
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [10-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-3,5,9,11-tetrahydroxy-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?

The IUPAC name of [10-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-3,5,9,11-tetrahydroxy-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (CID 91045756) is [10-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-3,5,9,11-tetrahydroxy-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.

What is the SMILES notation for [10-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-3,5,9,11-tetrahydroxy-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?

The canonical SMILES for [10-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-3,5,9,11-tetrahydroxy-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-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)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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of [10-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-3,5,9,11-tetrahydroxy-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?

The InChIKey is BLNUGHFOOFDOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H8F34N2O10S2/c29-13(30,17(37,38)21(45,46)25(53,54)55)15(33,34)19(41,42)23(49,50)27(59,60)75(69,70)73-63-9(65)5-3-1-2-4(7(5)11(63)67)8-6(3)10(66)64(12(8)68)74-76(71,72)28(61,62)24(51,52)20(43,44)16(35,36)14(31,32)18(39,40)22(47,48)26(56,57)58/h1-4,65-68H.

What are the key properties of [10-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-3,5,9,11-tetrahydroxy-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?

[10-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-3,5,9,11-tetrahydroxy-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate has a molecular weight of 1242.44 g/mol, XLogP of 9.71, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [10-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-3,5,9,11-tetrahydroxy-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is sourced from PubChem (CID 91045756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).