3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-(2-hydroxyethyl)-N-methyloctane-1-sulfonamide

C11H12F13NO3S — CID 138394918

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-(2-hydroxyethyl)-N-methyloctane-1-sulfonamide
SMILESCN(CCO)S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H12F13NO3S/c1-25(3-4-26)29(27,28)5-2-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h26H,2-5H2,1H3
InChIKeyPYEYQMPFVPJZMR-UHFFFAOYSA-N
MW485.26 g/mol
LogP3.37
Rot. Bonds10

About 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-(2-hydroxyethyl)-N-methyloctane-1-sulfonamide

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-(2-hydroxyethyl)-N-methyloctane-1-sulfonamide (PubChem CID 138394918) has the molecular formula C11H12F13NO3S and a molecular weight of 485.26 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-(2-hydroxyethyl)-N-methyloctane-1-sulfonamide.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-(2-hydroxyethyl)-N-methyloctane-1-sulfonamide
PubChem CID138394918
Molecular FormulaC11H12F13NO3S
Molecular Weight485.26 g/mol
Exact Mass485.03
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-(2-hydroxyethyl)-N-methyloctane-1-sulfonamide
SMILESCN(CCO)S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H12F13NO3S/c1-25(3-4-26)29(27,28)5-2-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h26H,2-5H2,1H3
InChIKeyPYEYQMPFVPJZMR-UHFFFAOYSA-N
XLogP3.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.26
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-(2-hydroxyethyl)-N-methyloctane-1-sulfonamide with MolForge

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Related Compounds

2-(N-ethylperfluorooctanesulfonamido)ethyl alcohol
CID 74322
1,1,2,2,3,3,4,4,4-Nonafluoro-N-(2-hydroxyethyl)-N-methylbutane-1-sulphonamide
CID 118688
N-Methylperfluorooctanesulfonamidoethanol
CID 90507
N-butylheptadecafluoro-N-(2-hydroxyethyl)octanesulphonamide
CID 102237
N-Butyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoro-N-(2-hydroxyethyl)-1-heptanesulfonamide
CID 110017
1-Pentanesulfonamide, N-ethyl-1,1,2,2,3,3,4,4,5,5,5-undecafluoro-N-(2-hydroxyethyl)-
CID 110553
N-Ethyl-pentadecafluoro-N-(2-hydroxyethyl)-1-heptanesulfonamide
CID 110554
Undecafluoro-N-(2-hydroxyethyl)-N-methyl-1-pentanesulfonamide
CID 110555
1-Hexanesulfonamide, 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(2-hydroxyethyl)-N-methyl-
CID 110556
1-Heptanesulfonamide, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoro-N-(2-hydroxyethyl)-N-methyl-
CID 110557
1-Butanesulfonamide, N-ethyl-1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxyethyl)-
CID 118686
N-Ethyltridecafluoro-N-(2-hydroxyethyl)hexanesulphonamide
CID 118690

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-(2-hydroxyethyl)-N-methyloctane-1-sulfonamide?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-(2-hydroxyethyl)-N-methyloctane-1-sulfonamide (CID 138394918) is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-(2-hydroxyethyl)-N-methyloctane-1-sulfonamide.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-(2-hydroxyethyl)-N-methyloctane-1-sulfonamide?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-(2-hydroxyethyl)-N-methyloctane-1-sulfonamide is CN(CCO)S(=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-(2-hydroxyethyl)-N-methyloctane-1-sulfonamide?
The InChIKey is PYEYQMPFVPJZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F13NO3S/c1-25(3-4-26)29(27,28)5-2-6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h26H,2-5H2,1H3.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-(2-hydroxyethyl)-N-methyloctane-1-sulfonamide?
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-N-(2-hydroxyethyl)-N-methyloctane-1-sulfonamide has a molecular weight of 485.26 g/mol, XLogP of 3.37, 10 rotatable bonds, 1 hydrogen bond donors, and 3 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-(2-hydroxyethyl)-N-methyloctane-1-sulfonamide is sourced from PubChem (CID 138394918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).