N-ethyl-N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane-1-sulfonamide

C10H5F18NO2S — CID 14288542

IUPACN-ethyl-N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane-1-sulfonamide
SMILESCCN(F)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/C10H5F18NO2S/c1-2-29(28)32(30,31)10(26,27)8(21,22)6(17,18)4(13,14)3(11,12)5(15,16)7(19,20)9(23,24)25/h2H2,1H3
InChIKeyXGFWDDYCBVXRTO-UHFFFAOYSA-N
MW545.19 g/mol
LogP5.49
Rot. Bonds9

About N-ethyl-N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane-1-sulfonamide

N-ethyl-N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane-1-sulfonamide (PubChem CID 14288542) has the molecular formula C10H5F18NO2S and a molecular weight of 545.19 g/mol. Its IUPAC name is N-ethyl-N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane-1-sulfonamide.

Molecular Properties

Compound NameN-ethyl-N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane-1-sulfonamide
PubChem CID14288542
Molecular FormulaC10H5F18NO2S
Molecular Weight545.19 g/mol
Exact Mass544.98
IUPAC NameN-ethyl-N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane-1-sulfonamide
SMILESCCN(F)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/C10H5F18NO2S/c1-2-29(28)32(30,31)10(26,27)8(21,22)6(17,18)4(13,14)3(11,12)5(15,16)7(19,20)9(23,24)25/h2H2,1H3
InChIKeyXGFWDDYCBVXRTO-UHFFFAOYSA-N
XLogP5.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.19
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 163324158
N,N-diethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecane-1-sulfonamide
CID 18421315
N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluoro-N-methyldecane-1-sulfonamide
CID 18421316

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane-1-sulfonamide?
The IUPAC name of N-ethyl-N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane-1-sulfonamide (CID 14288542) is N-ethyl-N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane-1-sulfonamide.
What is the SMILES notation for N-ethyl-N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane-1-sulfonamide?
The canonical SMILES for N-ethyl-N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane-1-sulfonamide is CCN(F)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 N-ethyl-N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane-1-sulfonamide?
The InChIKey is XGFWDDYCBVXRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F18NO2S/c1-2-29(28)32(30,31)10(26,27)8(21,22)6(17,18)4(13,14)3(11,12)5(15,16)7(19,20)9(23,24)25/h2H2,1H3.
What are the key properties of N-ethyl-N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane-1-sulfonamide?
N-ethyl-N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane-1-sulfonamide has a molecular weight of 545.19 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane-1-sulfonamide is sourced from PubChem (CID 14288542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).