2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,3-di(propan-2-yl)benzene

C16H20F6O2S — CID 118474591

IUPAC2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,3-di(propan-2-yl)benzene
SMILESCC(C)c1cccc(C(C)C)c1S(=O)(=O)C(F)(F)C(F)(F)C(C)(F)F
InChIInChI=1S/C16H20F6O2S/c1-9(2)11-7-6-8-12(10(3)4)13(11)25(23,24)16(21,22)15(19,20)14(5,17)18/h6-10H,1-5H3
InChIKeyRJSFFPHYXBUMNU-UHFFFAOYSA-N
MW390.39 g/mol
LogP5.59
Rot. Bonds6

About 2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,3-di(propan-2-yl)benzene

2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,3-di(propan-2-yl)benzene (PubChem CID 118474591) has the molecular formula C16H20F6O2S and a molecular weight of 390.39 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,3-di(propan-2-yl)benzene.

Molecular Properties

Compound Name2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,3-di(propan-2-yl)benzene
PubChem CID118474591
Molecular FormulaC16H20F6O2S
Molecular Weight390.39 g/mol
Exact Mass390.11
IUPAC Name2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,3-di(propan-2-yl)benzene
SMILESCC(C)c1cccc(C(C)C)c1S(=O)(=O)C(F)(F)C(F)(F)C(C)(F)F
InChIInChI=1S/C16H20F6O2S/c1-9(2)11-7-6-8-12(10(3)4)13(11)25(23,24)16(21,22)15(19,20)14(5,17)18/h6-10H,1-5H3
InChIKeyRJSFFPHYXBUMNU-UHFFFAOYSA-N
XLogP5.59
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.39
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,3-di(propan-2-yl)benzene?
The IUPAC name of 2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,3-di(propan-2-yl)benzene (CID 118474591) is 2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,3-di(propan-2-yl)benzene.
What is the SMILES notation for 2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,3-di(propan-2-yl)benzene?
The canonical SMILES for 2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,3-di(propan-2-yl)benzene is CC(C)c1cccc(C(C)C)c1S(=O)(=O)C(F)(F)C(F)(F)C(C)(F)F.
What is the InChIKey of 2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,3-di(propan-2-yl)benzene?
The InChIKey is RJSFFPHYXBUMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F6O2S/c1-9(2)11-7-6-8-12(10(3)4)13(11)25(23,24)16(21,22)15(19,20)14(5,17)18/h6-10H,1-5H3.
What are the key properties of 2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,3-di(propan-2-yl)benzene?
2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,3-di(propan-2-yl)benzene has a molecular weight of 390.39 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-1,3-di(propan-2-yl)benzene is sourced from PubChem (CID 118474591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).