1-tert-butyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene

C12H15F3O4S2 — CID 10641171

IUPAC1-tert-butyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene
SMILESCC(C)(C)c1ccc(S(=O)(=O)CS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H15F3O4S2/c1-11(2,3)9-4-6-10(7-5-9)20(16,17)8-21(18,19)12(13,14)15/h4-7H,8H2,1-3H3
InChIKeyLNPYITOFTGRPTH-UHFFFAOYSA-N
MW344.38 g/mol
LogP2.65
Rot. Bonds3

About 1-tert-butyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene

1-tert-butyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene (PubChem CID 10641171) has the molecular formula C12H15F3O4S2 and a molecular weight of 344.38 g/mol. Its IUPAC name is 1-tert-butyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene.

Molecular Properties

Compound Name1-tert-butyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene
PubChem CID10641171
Molecular FormulaC12H15F3O4S2
Molecular Weight344.38 g/mol
Exact Mass344.04
IUPAC Name1-tert-butyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene
SMILESCC(C)(C)c1ccc(S(=O)(=O)CS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H15F3O4S2/c1-11(2,3)9-4-6-10(7-5-9)20(16,17)8-21(18,19)12(13,14)15/h4-7H,8H2,1-3H3
InChIKeyLNPYITOFTGRPTH-UHFFFAOYSA-N
XLogP2.65
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene?
The IUPAC name of 1-tert-butyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene (CID 10641171) is 1-tert-butyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene.
What is the SMILES notation for 1-tert-butyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene?
The canonical SMILES for 1-tert-butyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene is CC(C)(C)c1ccc(S(=O)(=O)CS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 1-tert-butyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene?
The InChIKey is LNPYITOFTGRPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O4S2/c1-11(2,3)9-4-6-10(7-5-9)20(16,17)8-21(18,19)12(13,14)15/h4-7H,8H2,1-3H3.
What are the key properties of 1-tert-butyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene?
1-tert-butyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene has a molecular weight of 344.38 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene is sourced from PubChem (CID 10641171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).