1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)hexane-1-sulfonamide

C12HF26NO4S2 — CID 10898051

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)hexane-1-sulfonamide
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12HF26NO4S2/c13-1(14,5(21,22)9(29,30)31)3(17,18)7(25,26)11(35,36)44(40,41)39-45(42,43)12(37,38)8(27,28)4(19,20)2(15,16)6(23,24)10(32,33)34/h39H
InChIKeyNZCVFAPYZQZVIO-UHFFFAOYSA-N
MW781.22 g/mol
LogP6.63
Rot. Bonds12

About 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)hexane-1-sulfonamide

1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)hexane-1-sulfonamide (PubChem CID 10898051) has the molecular formula C12HF26NO4S2 and a molecular weight of 781.22 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)hexane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)hexane-1-sulfonamide
PubChem CID10898051
Molecular FormulaC12HF26NO4S2
Molecular Weight781.22 g/mol
Exact Mass780.89
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)hexane-1-sulfonamide
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12HF26NO4S2/c13-1(14,5(21,22)9(29,30)31)3(17,18)7(25,26)11(35,36)44(40,41)39-45(42,43)12(37,38)8(27,28)4(19,20)2(15,16)6(23,24)10(32,33)34/h39H
InChIKeyNZCVFAPYZQZVIO-UHFFFAOYSA-N
XLogP6.63
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.22
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)hexane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)hexane-1-sulfonamide?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)hexane-1-sulfonamide (CID 10898051) is 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)hexane-1-sulfonamide.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)hexane-1-sulfonamide?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)hexane-1-sulfonamide is O=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(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 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)hexane-1-sulfonamide?
The InChIKey is NZCVFAPYZQZVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12HF26NO4S2/c13-1(14,5(21,22)9(29,30)31)3(17,18)7(25,26)11(35,36)44(40,41)39-45(42,43)12(37,38)8(27,28)4(19,20)2(15,16)6(23,24)10(32,33)34/h39H.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)hexane-1-sulfonamide?
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)hexane-1-sulfonamide has a molecular weight of 781.22 g/mol, XLogP of 6.63, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)hexane-1-sulfonamide is sourced from PubChem (CID 10898051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).