N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-nonacosafluorotetradecane-1-sulfonamide

C16H6F29NO2S — CID 163324158

IUPACN-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-nonacosafluorotetradecane-1-sulfonamide
SMILESCCNS(=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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H6F29NO2S/c1-2-46-49(47,48)16(44,45)14(39,40)12(35,36)10(31,32)8(27,28)6(23,24)4(19,20)3(17,18)5(21,22)7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)43/h46H,2H2,1H3
InChIKeyGNVVFIASHGVZKM-UHFFFAOYSA-N
MW827.24 g/mol
LogP8.70
Rot. Bonds15

About N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-nonacosafluorotetradecane-1-sulfonamide

N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-nonacosafluorotetradecane-1-sulfonamide (PubChem CID 163324158) has the molecular formula C16H6F29NO2S and a molecular weight of 827.24 g/mol. Its IUPAC name is N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-nonacosafluorotetradecane-1-sulfonamide.

Molecular Properties

Compound NameN-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-nonacosafluorotetradecane-1-sulfonamide
PubChem CID163324158
Molecular FormulaC16H6F29NO2S
Molecular Weight827.24 g/mol
Exact Mass826.97
IUPAC NameN-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-nonacosafluorotetradecane-1-sulfonamide
SMILESCCNS(=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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H6F29NO2S/c1-2-46-49(47,48)16(44,45)14(39,40)12(35,36)10(31,32)8(27,28)6(23,24)4(19,20)3(17,18)5(21,22)7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)43/h46H,2H2,1H3
InChIKeyGNVVFIASHGVZKM-UHFFFAOYSA-N
XLogP8.70
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.24
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-nonacosafluorotetradecane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-nonacosafluorotetradecane-1-sulfonamide?
The IUPAC name of N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-nonacosafluorotetradecane-1-sulfonamide (CID 163324158) is N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-nonacosafluorotetradecane-1-sulfonamide.
What is the SMILES notation for N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-nonacosafluorotetradecane-1-sulfonamide?
The canonical SMILES for N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-nonacosafluorotetradecane-1-sulfonamide is CCNS(=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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-nonacosafluorotetradecane-1-sulfonamide?
The InChIKey is GNVVFIASHGVZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6F29NO2S/c1-2-46-49(47,48)16(44,45)14(39,40)12(35,36)10(31,32)8(27,28)6(23,24)4(19,20)3(17,18)5(21,22)7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)43/h46H,2H2,1H3.
What are the key properties of N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-nonacosafluorotetradecane-1-sulfonamide?
N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-nonacosafluorotetradecane-1-sulfonamide has a molecular weight of 827.24 g/mol, XLogP of 8.70, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-nonacosafluorotetradecane-1-sulfonamide is sourced from PubChem (CID 163324158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).