1-tert-butyl-4-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene

C13H17F3O2S — CID 167629822

IUPAC1-tert-butyl-4-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene
SMILESCC(C)(C)c1ccc(CS(C)(=O)=O)cc1C(F)(F)F
InChIInChI=1S/C13H17F3O2S/c1-12(2,3)10-6-5-9(8-19(4,17)18)7-11(10)13(14,15)16/h5-7H,8H2,1-4H3
InChIKeyMFQOVEYVXJYFAJ-UHFFFAOYSA-N
MW294.34 g/mol
LogP3.55
Rot. Bonds2

About 1-tert-butyl-4-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene

1-tert-butyl-4-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene (PubChem CID 167629822) has the molecular formula C13H17F3O2S and a molecular weight of 294.34 g/mol. Its IUPAC name is 1-tert-butyl-4-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-tert-butyl-4-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene
PubChem CID167629822
Molecular FormulaC13H17F3O2S
Molecular Weight294.34 g/mol
Exact Mass294.09
IUPAC Name1-tert-butyl-4-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene
SMILESCC(C)(C)c1ccc(CS(C)(=O)=O)cc1C(F)(F)F
InChIInChI=1S/C13H17F3O2S/c1-12(2,3)10-6-5-9(8-19(4,17)18)7-11(10)13(14,15)16/h5-7H,8H2,1-4H3
InChIKeyMFQOVEYVXJYFAJ-UHFFFAOYSA-N
XLogP3.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene?
The IUPAC name of 1-tert-butyl-4-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene (CID 167629822) is 1-tert-butyl-4-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-tert-butyl-4-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-tert-butyl-4-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene is CC(C)(C)c1ccc(CS(C)(=O)=O)cc1C(F)(F)F.
What is the InChIKey of 1-tert-butyl-4-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene?
The InChIKey is MFQOVEYVXJYFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O2S/c1-12(2,3)10-6-5-9(8-19(4,17)18)7-11(10)13(14,15)16/h5-7H,8H2,1-4H3.
What are the key properties of 1-tert-butyl-4-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene?
1-tert-butyl-4-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene has a molecular weight of 294.34 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 167629822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).