1,4-ditert-butylbenzene;2,2-dimethylpropane;methylsulfonylmethane;propane

C24H48O2S — CID 157161752

IUPAC1,4-ditert-butylbenzene;2,2-dimethylpropane;methylsulfonylmethane;propane
SMILESCC(C)(C)C.CC(C)(C)c1ccc(C(C)(C)C)cc1.CCC.CS(C)(=O)=O
InChIInChI=1S/C14H22.C5H12.C3H8.C2H6O2S/c1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;1-5(2,3)4;1-3-2;1-5(2,3)4/h7-10H,1-6H3;1-4H3;3H2,1-2H3;1-2H3
InChIKeyAMLOAUAZEPYIBM-UHFFFAOYSA-N
MW400.71 g/mol
LogP7.41
Rot. Bonds

About 1,4-ditert-butylbenzene;2,2-dimethylpropane;methylsulfonylmethane;propane

1,4-ditert-butylbenzene;2,2-dimethylpropane;methylsulfonylmethane;propane (PubChem CID 157161752) has the molecular formula C24H48O2S and a molecular weight of 400.71 g/mol. Its IUPAC name is 1,4-ditert-butylbenzene;2,2-dimethylpropane;methylsulfonylmethane;propane.

Molecular Properties

Compound Name1,4-ditert-butylbenzene;2,2-dimethylpropane;methylsulfonylmethane;propane
PubChem CID157161752
Molecular FormulaC24H48O2S
Molecular Weight400.71 g/mol
Exact Mass400.34
IUPAC Name1,4-ditert-butylbenzene;2,2-dimethylpropane;methylsulfonylmethane;propane
SMILESCC(C)(C)C.CC(C)(C)c1ccc(C(C)(C)C)cc1.CCC.CS(C)(=O)=O
InChIInChI=1S/C14H22.C5H12.C3H8.C2H6O2S/c1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;1-5(2,3)4;1-3-2;1-5(2,3)4/h7-10H,1-6H3;1-4H3;3H2,1-2H3;1-2H3
InChIKeyAMLOAUAZEPYIBM-UHFFFAOYSA-N
XLogP7.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.71
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-Methylphenyl)ethane-1-sulfonyl chloride
CID 2760653
2-(4-Ethylphenyl)ethene-1-sulfonyl fluoride
CID 155521832
(4-tert-butylphenyl)methanesulfonyl Chloride
CID 2794645
(4-Ethylphenyl)methanesulfonyl chloride
CID 20444382
Sodium octadecylxylenesulphonate
CID 44154110
(1E,3E)-4-(4-tert-butylphenyl)buta-1,3-diene-1-sulfonyl fluoride
CID 155518904
2-(p-Methylphenyl)vinylmethylsulfone
CID 5463520
2-(4-Tert-butylphenyl)ethene-1-sulfonyl fluoride
CID 164670696
1,4-Bis(2,3,3-trimethylbutan-2-yl)benzene
CID 19990674
2-Methyl-2-phenylpropane-1-sulfonyl chloride
CID 14744202
1-Phenyltridecane-1-sulfonic acid
CID 18628252
Sodium 1-phenyl-n-decane sulfonate
CID 23715381

Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butylbenzene;2,2-dimethylpropane;methylsulfonylmethane;propane?
The IUPAC name of 1,4-ditert-butylbenzene;2,2-dimethylpropane;methylsulfonylmethane;propane (CID 157161752) is 1,4-ditert-butylbenzene;2,2-dimethylpropane;methylsulfonylmethane;propane.
What is the SMILES notation for 1,4-ditert-butylbenzene;2,2-dimethylpropane;methylsulfonylmethane;propane?
The canonical SMILES for 1,4-ditert-butylbenzene;2,2-dimethylpropane;methylsulfonylmethane;propane is CC(C)(C)C.CC(C)(C)c1ccc(C(C)(C)C)cc1.CCC.CS(C)(=O)=O.
What is the InChIKey of 1,4-ditert-butylbenzene;2,2-dimethylpropane;methylsulfonylmethane;propane?
The InChIKey is AMLOAUAZEPYIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22.C5H12.C3H8.C2H6O2S/c1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;1-5(2,3)4;1-3-2;1-5(2,3)4/h7-10H,1-6H3;1-4H3;3H2,1-2H3;1-2H3.
What are the key properties of 1,4-ditert-butylbenzene;2,2-dimethylpropane;methylsulfonylmethane;propane?
1,4-ditert-butylbenzene;2,2-dimethylpropane;methylsulfonylmethane;propane has a molecular weight of 400.71 g/mol, XLogP of 7.41, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butylbenzene;2,2-dimethylpropane;methylsulfonylmethane;propane is sourced from PubChem (CID 157161752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).