bis(2,2-dimethylpropane);2-methylpropane;methylsulfonylmethane;propane;2,2,4,4-tetramethylpentan-1-ol;1,1,1-trifluoro-2,2-dimethylpropane

C33H77F3O3S — CID 159009190

IUPACbis(2,2-dimethylpropane);2-methylpropane;methylsulfonylmethane;propane;2,2,4,4-tetramethylpentan-1-ol;1,1,1-trifluoro-2,2-dimethylpropane
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C(F)(F)F.CC(C)(C)CC(C)(C)CO.CC(C)C.CCC.CS(C)(=O)=O
InChIInChI=1S/C9H20O.C5H9F3.2C5H12.C4H10.C3H8.C2H6O2S/c1-8(2,3)6-9(4,5)7-10;1-4(2,3)5(6,7)8;2*1-5(2,3)4;1-4(2)3;1-3-2;1-5(2,3)4/h10H,6-7H2,1-5H3;1-3H3;2*1-4H3;4H,1-3H3;3H2,1-2H3;1-2H3
InChIKeyJSHJEYWWZIPPSD-UHFFFAOYSA-N
MW611.04 g/mol
LogP11.88
Rot. Bonds2

About bis(2,2-dimethylpropane);2-methylpropane;methylsulfonylmethane;propane;2,2,4,4-tetramethylpentan-1-ol;1,1,1-trifluoro-2,2-dimethylpropane

bis(2,2-dimethylpropane);2-methylpropane;methylsulfonylmethane;propane;2,2,4,4-tetramethylpentan-1-ol;1,1,1-trifluoro-2,2-dimethylpropane (PubChem CID 159009190) has the molecular formula C33H77F3O3S and a molecular weight of 611.04 g/mol. Its IUPAC name is bis(2,2-dimethylpropane);2-methylpropane;methylsulfonylmethane;propane;2,2,4,4-tetramethylpentan-1-ol;1,1,1-trifluoro-2,2-dimethylpropane.

Molecular Properties

Compound Namebis(2,2-dimethylpropane);2-methylpropane;methylsulfonylmethane;propane;2,2,4,4-tetramethylpentan-1-ol;1,1,1-trifluoro-2,2-dimethylpropane
PubChem CID159009190
Molecular FormulaC33H77F3O3S
Molecular Weight611.04 g/mol
Exact Mass610.55
IUPAC Namebis(2,2-dimethylpropane);2-methylpropane;methylsulfonylmethane;propane;2,2,4,4-tetramethylpentan-1-ol;1,1,1-trifluoro-2,2-dimethylpropane
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C(F)(F)F.CC(C)(C)CC(C)(C)CO.CC(C)C.CCC.CS(C)(=O)=O
InChIInChI=1S/C9H20O.C5H9F3.2C5H12.C4H10.C3H8.C2H6O2S/c1-8(2,3)6-9(4,5)7-10;1-4(2,3)5(6,7)8;2*1-5(2,3)4;1-4(2)3;1-3-2;1-5(2,3)4/h10H,6-7H2,1-5H3;1-3H3;2*1-4H3;4H,1-3H3;3H2,1-2H3;1-2H3
InChIKeyJSHJEYWWZIPPSD-UHFFFAOYSA-N
XLogP11.88
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.04
LogP ≤ 511.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bis(2,2-dimethylpropane);2-methylpropane;methylsulfonylmethane;propane;2,2,4,4-tetramethylpentan-1-ol;1,1,1-trifluoro-2,2-dimethylpropane?
The IUPAC name of bis(2,2-dimethylpropane);2-methylpropane;methylsulfonylmethane;propane;2,2,4,4-tetramethylpentan-1-ol;1,1,1-trifluoro-2,2-dimethylpropane (CID 159009190) is bis(2,2-dimethylpropane);2-methylpropane;methylsulfonylmethane;propane;2,2,4,4-tetramethylpentan-1-ol;1,1,1-trifluoro-2,2-dimethylpropane.
What is the SMILES notation for bis(2,2-dimethylpropane);2-methylpropane;methylsulfonylmethane;propane;2,2,4,4-tetramethylpentan-1-ol;1,1,1-trifluoro-2,2-dimethylpropane?
The canonical SMILES for bis(2,2-dimethylpropane);2-methylpropane;methylsulfonylmethane;propane;2,2,4,4-tetramethylpentan-1-ol;1,1,1-trifluoro-2,2-dimethylpropane is CC(C)(C)C.CC(C)(C)C.CC(C)(C)C(F)(F)F.CC(C)(C)CC(C)(C)CO.CC(C)C.CCC.CS(C)(=O)=O.
What is the InChIKey of bis(2,2-dimethylpropane);2-methylpropane;methylsulfonylmethane;propane;2,2,4,4-tetramethylpentan-1-ol;1,1,1-trifluoro-2,2-dimethylpropane?
The InChIKey is JSHJEYWWZIPPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O.C5H9F3.2C5H12.C4H10.C3H8.C2H6O2S/c1-8(2,3)6-9(4,5)7-10;1-4(2,3)5(6,7)8;2*1-5(2,3)4;1-4(2)3;1-3-2;1-5(2,3)4/h10H,6-7H2,1-5H3;1-3H3;2*1-4H3;4H,1-3H3;3H2,1-2H3;1-2H3.
What are the key properties of bis(2,2-dimethylpropane);2-methylpropane;methylsulfonylmethane;propane;2,2,4,4-tetramethylpentan-1-ol;1,1,1-trifluoro-2,2-dimethylpropane?
bis(2,2-dimethylpropane);2-methylpropane;methylsulfonylmethane;propane;2,2,4,4-tetramethylpentan-1-ol;1,1,1-trifluoro-2,2-dimethylpropane has a molecular weight of 611.04 g/mol, XLogP of 11.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dimethylpropane);2-methylpropane;methylsulfonylmethane;propane;2,2,4,4-tetramethylpentan-1-ol;1,1,1-trifluoro-2,2-dimethylpropane is sourced from PubChem (CID 159009190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).