3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]octane-1-sulfonamide

C19H16F26N2O4S2 — CID 101483604

About 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]octane-1-sulfonamide

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]octane-1-sulfonamide (PubChem CID 101483604) has the molecular formula C19H16F26N2O4S2 and a molecular weight of 894.43 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]octane-1-sulfonamide.

Molecular Properties

• Compound Name: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]octane-1-sulfonamide
• PubChem CID: 101483604
• Molecular Formula: C19H16F26N2O4S2
• Molecular Weight: 894.43 g/mol
• Exact Mass: 894.01
• IUPAC Name: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]octane-1-sulfonamide
• SMILES: O=S(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NCCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C19H16F26N2O4S2/c20-8(21,10(24,25)12(28,29)14(32,33)16(36,37)18(40,41)42)2-6-52(48,49)46-4-1-5-47-53(50,51)7-3-9(22,23)11(26,27)13(30,31)15(34,35)17(38,39)19(43,44)45/h46-47H,1-7H2
• InChIKey: VHOHJWQOUYQUBS-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 92.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.43
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]octane-1-sulfonamide?

The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]octane-1-sulfonamide (CID 101483604) is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]octane-1-sulfonamide.

What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]octane-1-sulfonamide?

The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]octane-1-sulfonamide is O=S(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NCCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]octane-1-sulfonamide?

The InChIKey is VHOHJWQOUYQUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F26N2O4S2/c20-8(21,10(24,25)12(28,29)14(32,33)16(36,37)18(40,41)42)2-6-52(48,49)46-4-1-5-47-53(50,51)7-3-9(22,23)11(26,27)13(30,31)15(34,35)17(38,39)19(43,44)45/h46-47H,1-7H2.

What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]octane-1-sulfonamide?

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]octane-1-sulfonamide has a molecular weight of 894.43 g/mol, XLogP of 7.47, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylamino)propyl]octane-1-sulfonamide is sourced from PubChem (CID 101483604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).