1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(1,1,2,2,2-pentadeuterioethyl)-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)octane-1-sulfonamide

C12H10F17NO3S — CID 165360290

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(1,1,2,2,2-pentadeuterioethyl)-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)octane-1-sulfonamide
SMILES[2H]C([2H])([2H])C([2H])([2H])N(C([2H])([2H])C([2H])([2H])O)S(=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
InChIInChI=1S/C12H10F17NO3S/c1-2-30(3-4-31)34(32,33)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h31H,2-4H2,1H3/i1D3,2D2,3D2,4D2
InChIKeyHUFHNYZNTFSKCT-YNSOAAEFSA-N
MW580.30 g/mol
LogP4.60
Rot. Bonds12

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(1,1,2,2,2-pentadeuterioethyl)-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)octane-1-sulfonamide

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(1,1,2,2,2-pentadeuterioethyl)-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)octane-1-sulfonamide (PubChem CID 165360290) has the molecular formula C12H10F17NO3S and a molecular weight of 580.30 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(1,1,2,2,2-pentadeuterioethyl)-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)octane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(1,1,2,2,2-pentadeuterioethyl)-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)octane-1-sulfonamide
PubChem CID165360290
Molecular FormulaC12H10F17NO3S
Molecular Weight580.30 g/mol
Exact Mass580.07
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(1,1,2,2,2-pentadeuterioethyl)-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)octane-1-sulfonamide
SMILES[2H]C([2H])([2H])C([2H])([2H])N(C([2H])([2H])C([2H])([2H])O)S(=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
InChIInChI=1S/C12H10F17NO3S/c1-2-30(3-4-31)34(32,33)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h31H,2-4H2,1H3/i1D3,2D2,3D2,4D2
InChIKeyHUFHNYZNTFSKCT-YNSOAAEFSA-N
XLogP4.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.30
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(1,1,2,2,2-pentadeuterioethyl)-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)octane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(1,1,2,2,2-pentadeuterioethyl)-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)octane-1-sulfonamide?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(1,1,2,2,2-pentadeuterioethyl)-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)octane-1-sulfonamide (CID 165360290) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(1,1,2,2,2-pentadeuterioethyl)-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)octane-1-sulfonamide.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(1,1,2,2,2-pentadeuterioethyl)-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)octane-1-sulfonamide?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(1,1,2,2,2-pentadeuterioethyl)-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)octane-1-sulfonamide is [2H]C([2H])([2H])C([2H])([2H])N(C([2H])([2H])C([2H])([2H])O)S(=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.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(1,1,2,2,2-pentadeuterioethyl)-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)octane-1-sulfonamide?
The InChIKey is HUFHNYZNTFSKCT-YNSOAAEFSA-N. The full InChI is InChI=1S/C12H10F17NO3S/c1-2-30(3-4-31)34(32,33)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h31H,2-4H2,1H3/i1D3,2D2,3D2,4D2.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(1,1,2,2,2-pentadeuterioethyl)-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)octane-1-sulfonamide?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(1,1,2,2,2-pentadeuterioethyl)-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)octane-1-sulfonamide has a molecular weight of 580.30 g/mol, XLogP of 4.60, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(1,1,2,2,2-pentadeuterioethyl)-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)octane-1-sulfonamide is sourced from PubChem (CID 165360290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).