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

C12H2F24INO4S2 — CID 166980155

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-iodo-N-(1,1,2,2,3,3,4,4,5,5,6-undecafluorohexylsulfonyl)hexane-1-sulfonamide
SMILESO=S(=O)(N(I)S(=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)CF
InChIInChI=1S/C12H2F24INO4S2/c13-1-2(14,15)3(16,17)4(18,19)8(26,27)11(33,34)43(39,40)38(37)44(41,42)12(35,36)9(28,29)6(22,23)5(20,21)7(24,25)10(30,31)32/h1H2
InChIKeyRFPLVZKJVSLQQC-UHFFFAOYSA-N
MW871.14 g/mol
LogP7.10
Rot. Bonds13

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

1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-iodo-N-(1,1,2,2,3,3,4,4,5,5,6-undecafluorohexylsulfonyl)hexane-1-sulfonamide (PubChem CID 166980155) has the molecular formula C12H2F24INO4S2 and a molecular weight of 871.14 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-iodo-N-(1,1,2,2,3,3,4,4,5,5,6-undecafluorohexylsulfonyl)hexane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-iodo-N-(1,1,2,2,3,3,4,4,5,5,6-undecafluorohexylsulfonyl)hexane-1-sulfonamide
PubChem CID166980155
Molecular FormulaC12H2F24INO4S2
Molecular Weight871.14 g/mol
Exact Mass870.81
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-iodo-N-(1,1,2,2,3,3,4,4,5,5,6-undecafluorohexylsulfonyl)hexane-1-sulfonamide
SMILESO=S(=O)(N(I)S(=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)CF
InChIInChI=1S/C12H2F24INO4S2/c13-1-2(14,15)3(16,17)4(18,19)8(26,27)11(33,34)43(39,40)38(37)44(41,42)12(35,36)9(28,29)6(22,23)5(20,21)7(24,25)10(30,31)32/h1H2
InChIKeyRFPLVZKJVSLQQC-UHFFFAOYSA-N
XLogP7.10
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.14
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-iodo-N-(1,1,2,2,3,3,4,4,5,5,6-undecafluorohexylsulfonyl)hexane-1-sulfonamide?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-iodo-N-(1,1,2,2,3,3,4,4,5,5,6-undecafluorohexylsulfonyl)hexane-1-sulfonamide (CID 166980155) is 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-iodo-N-(1,1,2,2,3,3,4,4,5,5,6-undecafluorohexylsulfonyl)hexane-1-sulfonamide.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-iodo-N-(1,1,2,2,3,3,4,4,5,5,6-undecafluorohexylsulfonyl)hexane-1-sulfonamide?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-iodo-N-(1,1,2,2,3,3,4,4,5,5,6-undecafluorohexylsulfonyl)hexane-1-sulfonamide is O=S(=O)(N(I)S(=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)CF.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-iodo-N-(1,1,2,2,3,3,4,4,5,5,6-undecafluorohexylsulfonyl)hexane-1-sulfonamide?
The InChIKey is RFPLVZKJVSLQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2F24INO4S2/c13-1-2(14,15)3(16,17)4(18,19)8(26,27)11(33,34)43(39,40)38(37)44(41,42)12(35,36)9(28,29)6(22,23)5(20,21)7(24,25)10(30,31)32/h1H2.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-iodo-N-(1,1,2,2,3,3,4,4,5,5,6-undecafluorohexylsulfonyl)hexane-1-sulfonamide?
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-iodo-N-(1,1,2,2,3,3,4,4,5,5,6-undecafluorohexylsulfonyl)hexane-1-sulfonamide has a molecular weight of 871.14 g/mol, XLogP of 7.10, 13 rotatable bonds, 0 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-iodo-N-(1,1,2,2,3,3,4,4,5,5,6-undecafluorohexylsulfonyl)hexane-1-sulfonamide is sourced from PubChem (CID 166980155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).