1-[2-[2,2,3,3,4,4,5,5,6,6-decafluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexoxy]ethylsulfonyl]-4-methylbenzene

C21H13F23O5S — CID 57106174

IUPAC1-[2-[2,2,3,3,4,4,5,5,6,6-decafluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexoxy]ethylsulfonyl]-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)CCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C21H13F23O5S/c1-9-2-4-10(5-3-9)50(45,46)7-6-47-8-11(22,23)12(24,25)13(26,27)15(30,31)18(37,38)48-20(41,42)21(43,44)49-19(39,40)16(32,33)14(28,29)17(34,35)36/h2-5H,6-8H2,1H3
InChIKeyWGRICAHPJHTQET-UHFFFAOYSA-N
MW814.35 g/mol
LogP8.56
Rot. Bonds17

About 1-[2-[2,2,3,3,4,4,5,5,6,6-decafluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexoxy]ethylsulfonyl]-4-methylbenzene

1-[2-[2,2,3,3,4,4,5,5,6,6-decafluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexoxy]ethylsulfonyl]-4-methylbenzene (PubChem CID 57106174) has the molecular formula C21H13F23O5S and a molecular weight of 814.35 g/mol. Its IUPAC name is 1-[2-[2,2,3,3,4,4,5,5,6,6-decafluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexoxy]ethylsulfonyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[2-[2,2,3,3,4,4,5,5,6,6-decafluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexoxy]ethylsulfonyl]-4-methylbenzene
PubChem CID57106174
Molecular FormulaC21H13F23O5S
Molecular Weight814.35 g/mol
Exact Mass814.01
IUPAC Name1-[2-[2,2,3,3,4,4,5,5,6,6-decafluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexoxy]ethylsulfonyl]-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)CCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C21H13F23O5S/c1-9-2-4-10(5-3-9)50(45,46)7-6-47-8-11(22,23)12(24,25)13(26,27)15(30,31)18(37,38)48-20(41,42)21(43,44)49-19(39,40)16(32,33)14(28,29)17(34,35)36/h2-5H,6-8H2,1H3
InChIKeyWGRICAHPJHTQET-UHFFFAOYSA-N
XLogP8.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.35
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-[2,2,3,3,4,4,5,5,6,6-decafluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexoxy]ethylsulfonyl]-4-methylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,2,3,3,4,4,5,5,6,6-decafluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexoxy]ethylsulfonyl]-4-methylbenzene?
The IUPAC name of 1-[2-[2,2,3,3,4,4,5,5,6,6-decafluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexoxy]ethylsulfonyl]-4-methylbenzene (CID 57106174) is 1-[2-[2,2,3,3,4,4,5,5,6,6-decafluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexoxy]ethylsulfonyl]-4-methylbenzene.
What is the SMILES notation for 1-[2-[2,2,3,3,4,4,5,5,6,6-decafluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexoxy]ethylsulfonyl]-4-methylbenzene?
The canonical SMILES for 1-[2-[2,2,3,3,4,4,5,5,6,6-decafluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexoxy]ethylsulfonyl]-4-methylbenzene is Cc1ccc(S(=O)(=O)CCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 1-[2-[2,2,3,3,4,4,5,5,6,6-decafluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexoxy]ethylsulfonyl]-4-methylbenzene?
The InChIKey is WGRICAHPJHTQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F23O5S/c1-9-2-4-10(5-3-9)50(45,46)7-6-47-8-11(22,23)12(24,25)13(26,27)15(30,31)18(37,38)48-20(41,42)21(43,44)49-19(39,40)16(32,33)14(28,29)17(34,35)36/h2-5H,6-8H2,1H3.
What are the key properties of 1-[2-[2,2,3,3,4,4,5,5,6,6-decafluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexoxy]ethylsulfonyl]-4-methylbenzene?
1-[2-[2,2,3,3,4,4,5,5,6,6-decafluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexoxy]ethylsulfonyl]-4-methylbenzene has a molecular weight of 814.35 g/mol, XLogP of 8.56, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2,2,3,3,4,4,5,5,6,6-decafluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexoxy]ethylsulfonyl]-4-methylbenzene is sourced from PubChem (CID 57106174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).