1-tert-butyl-4-methylsulfonylbenzene;ethane

C15H28O2S — CID 144874881

IUPAC1-tert-butyl-4-methylsulfonylbenzene;ethane
SMILESCC.CC.CC(C)(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H16O2S.2C2H6/c1-11(2,3)9-5-7-10(8-6-9)14(4,12)13;2*1-2/h5-8H,1-4H3;2*1-2H3
InChIKeyXGSYEHRPPNZCDE-UHFFFAOYSA-N
MW272.45 g/mol
LogP4.44
Rot. Bonds1

About 1-tert-butyl-4-methylsulfonylbenzene;ethane

1-tert-butyl-4-methylsulfonylbenzene;ethane (PubChem CID 144874881) has the molecular formula C15H28O2S and a molecular weight of 272.45 g/mol. Its IUPAC name is 1-tert-butyl-4-methylsulfonylbenzene;ethane.

Molecular Properties

Compound Name1-tert-butyl-4-methylsulfonylbenzene;ethane
PubChem CID144874881
Molecular FormulaC15H28O2S
Molecular Weight272.45 g/mol
Exact Mass272.18
IUPAC Name1-tert-butyl-4-methylsulfonylbenzene;ethane
SMILESCC.CC.CC(C)(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H16O2S.2C2H6/c1-11(2,3)9-5-7-10(8-6-9)14(4,12)13;2*1-2/h5-8H,1-4H3;2*1-2H3
InChIKeyXGSYEHRPPNZCDE-UHFFFAOYSA-N
XLogP4.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.45
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1,1-difluoroethyl)-4-methylsulfonylbenzene
CID 116841572
1-tert-butyl-4-(4-methylsulfonylphenoxy)benzene
CID 153290833
4-tert-butyl-N-(4-methylsulfonylphenyl)benzenesulfonamide
CID 5185775
2,2,2-tris(4-methylsulfonylphenyl)acetaldehyde
CID 150870530
zinc bis(4-tert-butylbenzenesulfonate)
CID 139716478
1-(bromomethylsulfonyl)-4-tert-butylbenzene
CID 66789590
1-amino-2-(4-methylsulfonylphenyl)propan-2-ol
CID 62773186
(4-tert-butylphenyl)-oxido-oxo-sulfanylidene-λ6-sulfane
CID 3494160
p-t-Butylbenzenesulfonamide potassium
CID 66748434
methylsulfonyl-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxidanium
CID 57183469
1,4-ditert-butylbenzene;2,2-dimethylpropane;methylsulfonylmethane;propane
CID 157161752
(4-tert-butylphenyl)sulfonylformonitrile
CID 117036997

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methylsulfonylbenzene;ethane?
The IUPAC name of 1-tert-butyl-4-methylsulfonylbenzene;ethane (CID 144874881) is 1-tert-butyl-4-methylsulfonylbenzene;ethane.
What is the SMILES notation for 1-tert-butyl-4-methylsulfonylbenzene;ethane?
The canonical SMILES for 1-tert-butyl-4-methylsulfonylbenzene;ethane is CC.CC.CC(C)(C)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-tert-butyl-4-methylsulfonylbenzene;ethane?
The InChIKey is XGSYEHRPPNZCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S.2C2H6/c1-11(2,3)9-5-7-10(8-6-9)14(4,12)13;2*1-2/h5-8H,1-4H3;2*1-2H3.
What are the key properties of 1-tert-butyl-4-methylsulfonylbenzene;ethane?
1-tert-butyl-4-methylsulfonylbenzene;ethane has a molecular weight of 272.45 g/mol, XLogP of 4.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-methylsulfonylbenzene;ethane is sourced from PubChem (CID 144874881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).