benzene;2,2-dimethylpropane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;methoxymethane;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;propan-2-one

C31H66F6O7S3 — CID 160852246

IUPACbenzene;2,2-dimethylpropane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;methoxymethane;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;propan-2-one
SMILESCC(C)(C(F)(F)F)C(F)(F)F.CC(C)(C)C.CC(C)=O.COC.COC.COC.CS(C)(=O)=O.CS(C)=O.CSC.c1ccccc1
InChIInChI=1S/C6H6.C5H6F6.C5H12.C3H6O.C2H6O2S.C2H6OS.3C2H6O.C2H6S/c1-2-4-6-5-3-1;1-3(2,4(6,7)8)5(9,10)11;1-5(2,3)4;1-3(2)4;1-5(2,3)4;1-4(2)3;4*1-3-2/h1-6H;1-2H3;1-4H3;1-2H3;1-2H3;1-2H3;4*1-2H3
InChIKeySJKIAFAQFHRGRD-UHFFFAOYSA-N
MW761.05 g/mol
LogP8.89
Rot. Bonds

About benzene;2,2-dimethylpropane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;methoxymethane;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;propan-2-one

benzene;2,2-dimethylpropane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;methoxymethane;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;propan-2-one (PubChem CID 160852246) has the molecular formula C31H66F6O7S3 and a molecular weight of 761.05 g/mol. Its IUPAC name is benzene;2,2-dimethylpropane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;methoxymethane;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;propan-2-one.

Molecular Properties

Compound Namebenzene;2,2-dimethylpropane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;methoxymethane;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;propan-2-one
PubChem CID160852246
Molecular FormulaC31H66F6O7S3
Molecular Weight761.05 g/mol
Exact Mass760.39
IUPAC Namebenzene;2,2-dimethylpropane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;methoxymethane;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;propan-2-one
SMILESCC(C)(C(F)(F)F)C(F)(F)F.CC(C)(C)C.CC(C)=O.COC.COC.COC.CS(C)(=O)=O.CS(C)=O.CSC.c1ccccc1
InChIInChI=1S/C6H6.C5H6F6.C5H12.C3H6O.C2H6O2S.C2H6OS.3C2H6O.C2H6S/c1-2-4-6-5-3-1;1-3(2,4(6,7)8)5(9,10)11;1-5(2,3)4;1-3(2)4;1-5(2,3)4;1-4(2)3;4*1-3-2/h1-6H;1-2H3;1-4H3;1-2H3;1-2H3;1-2H3;4*1-2H3
InChIKeySJKIAFAQFHRGRD-UHFFFAOYSA-N
XLogP8.89
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.05
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzene;2,2-dimethylpropane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;methoxymethane;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;propan-2-one?
The IUPAC name of benzene;2,2-dimethylpropane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;methoxymethane;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;propan-2-one (CID 160852246) is benzene;2,2-dimethylpropane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;methoxymethane;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;propan-2-one.
What is the SMILES notation for benzene;2,2-dimethylpropane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;methoxymethane;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;propan-2-one?
The canonical SMILES for benzene;2,2-dimethylpropane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;methoxymethane;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;propan-2-one is CC(C)(C(F)(F)F)C(F)(F)F.CC(C)(C)C.CC(C)=O.COC.COC.COC.CS(C)(=O)=O.CS(C)=O.CSC.c1ccccc1.
What is the InChIKey of benzene;2,2-dimethylpropane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;methoxymethane;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;propan-2-one?
The InChIKey is SJKIAFAQFHRGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C5H6F6.C5H12.C3H6O.C2H6O2S.C2H6OS.3C2H6O.C2H6S/c1-2-4-6-5-3-1;1-3(2,4(6,7)8)5(9,10)11;1-5(2,3)4;1-3(2)4;1-5(2,3)4;1-4(2)3;4*1-3-2/h1-6H;1-2H3;1-4H3;1-2H3;1-2H3;1-2H3;4*1-2H3.
What are the key properties of benzene;2,2-dimethylpropane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;methoxymethane;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;propan-2-one?
benzene;2,2-dimethylpropane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;methoxymethane;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;propan-2-one has a molecular weight of 761.05 g/mol, XLogP of 8.89, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2,2-dimethylpropane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;methoxymethane;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;propan-2-one is sourced from PubChem (CID 160852246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).