ethane;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methoxymethane;methylsulfonylmethane;propan-2-one

C26H40F6O4S — CID 91155034

IUPACethane;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methoxymethane;methylsulfonylmethane;propan-2-one
SMILESCC.CC.CC(C)=O.COC.CS(C)(=O)=O.FC(F)(F)C(c1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H10F6.C3H6O.C2H6O2S.C2H6O.2C2H6/c16-14(17,18)13(15(19,20)21,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-3(2)4;1-5(2,3)4;1-3-2;2*1-2/h1-10H;1-2H3;1-2H3;1-2H3;2*1-2H3
InChIKeySAZUOBGYKCKLTB-UHFFFAOYSA-N
MW562.66 g/mol
LogP7.67
Rot. Bonds2

About ethane;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methoxymethane;methylsulfonylmethane;propan-2-one

ethane;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methoxymethane;methylsulfonylmethane;propan-2-one (PubChem CID 91155034) has the molecular formula C26H40F6O4S and a molecular weight of 562.66 g/mol. Its IUPAC name is ethane;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methoxymethane;methylsulfonylmethane;propan-2-one.

Molecular Properties

Compound Nameethane;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methoxymethane;methylsulfonylmethane;propan-2-one
PubChem CID91155034
Molecular FormulaC26H40F6O4S
Molecular Weight562.66 g/mol
Exact Mass562.26
IUPAC Nameethane;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methoxymethane;methylsulfonylmethane;propan-2-one
SMILESCC.CC.CC(C)=O.COC.CS(C)(=O)=O.FC(F)(F)C(c1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H10F6.C3H6O.C2H6O2S.C2H6O.2C2H6/c16-14(17,18)13(15(19,20)21,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-3(2)4;1-5(2,3)4;1-3-2;2*1-2/h1-10H;1-2H3;1-2H3;1-2H3;2*1-2H3
InChIKeySAZUOBGYKCKLTB-UHFFFAOYSA-N
XLogP7.67
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.66
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methoxymethane;methylsulfonylmethane;propan-2-one?
The IUPAC name of ethane;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methoxymethane;methylsulfonylmethane;propan-2-one (CID 91155034) is ethane;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methoxymethane;methylsulfonylmethane;propan-2-one.
What is the SMILES notation for ethane;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methoxymethane;methylsulfonylmethane;propan-2-one?
The canonical SMILES for ethane;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methoxymethane;methylsulfonylmethane;propan-2-one is CC.CC.CC(C)=O.COC.CS(C)(=O)=O.FC(F)(F)C(c1ccccc1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of ethane;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methoxymethane;methylsulfonylmethane;propan-2-one?
The InChIKey is SAZUOBGYKCKLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F6.C3H6O.C2H6O2S.C2H6O.2C2H6/c16-14(17,18)13(15(19,20)21,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-3(2)4;1-5(2,3)4;1-3-2;2*1-2/h1-10H;1-2H3;1-2H3;1-2H3;2*1-2H3.
What are the key properties of ethane;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methoxymethane;methylsulfonylmethane;propan-2-one?
ethane;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methoxymethane;methylsulfonylmethane;propan-2-one has a molecular weight of 562.66 g/mol, XLogP of 7.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methoxymethane;methylsulfonylmethane;propan-2-one is sourced from PubChem (CID 91155034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).