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

C10H5F18NOS — CID 141088461

IUPACN-ethyl-N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane-1-sulfinamide
SMILESCCN(F)S(=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/C10H5F18NOS/c1-2-29(28)31(30)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
InChIKeyWUCVRRXNYQHDOJ-UHFFFAOYSA-N
MW529.19 g/mol
LogP5.82
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-sulfinamide

N-ethyl-N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane-1-sulfinamide (PubChem CID 141088461) has the molecular formula C10H5F18NOS and a molecular weight of 529.19 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-sulfinamide.

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-sulfinamide
PubChem CID141088461
Molecular FormulaC10H5F18NOS
Molecular Weight529.19 g/mol
Exact Mass528.98
IUPAC NameN-ethyl-N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane-1-sulfinamide
SMILESCCN(F)S(=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/C10H5F18NOS/c1-2-29(28)31(30)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
InChIKeyWUCVRRXNYQHDOJ-UHFFFAOYSA-N
XLogP5.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.19
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 174739856
sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfinic acid
CID 20977184
CID 170845218
CID 170845218
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,29,29,30,30,31,31-trihexacontafluorotritriacontane
CID 175957898
zinc bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfinate)
CID 135315333
ethyl 2-[butyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfinyl)amino]prop-2-enoate
CID 141010461
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl ethanesulfonate
CID 155355131
ethane;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-pentacosafluorotetradecane
CID 142493287
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecafluoroheptane;1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecafluorohexane
CID 22712913
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tetratetracontafluorohenicosane
CID 141072652
sodium;hydride;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl ethanesulfonate
CID 175088182
1,1,2,2,3,3,3-heptafluoropropane-1-sulfinic acid
CID 22186452

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-sulfinamide?
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-sulfinamide (CID 141088461) is N-ethyl-N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane-1-sulfinamide.
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-sulfinamide?
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-sulfinamide is CCN(F)S(=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-sulfinamide?
The InChIKey is WUCVRRXNYQHDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F18NOS/c1-2-29(28)31(30)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-sulfinamide?
N-ethyl-N,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane-1-sulfinamide has a molecular weight of 529.19 g/mol, XLogP of 5.82, 9 rotatable bonds, 0 hydrogen bond donors, and 1 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-sulfinamide is sourced from PubChem (CID 141088461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).