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

C12H15F3O4S3 — CID 10499771

IUPAC1-tert-butylsulfanyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene
SMILESCC(C)(C)Sc1ccc(S(=O)(=O)CS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H15F3O4S3/c1-11(2,3)20-9-4-6-10(7-5-9)21(16,17)8-22(18,19)12(13,14)15/h4-7H,8H2,1-3H3
InChIKeyZGJWCWAEUOVTQP-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.24
Rot. Bonds4

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

1-tert-butylsulfanyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene (PubChem CID 10499771) has the molecular formula C12H15F3O4S3 and a molecular weight of 376.44 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene.

Molecular Properties

Compound Name1-tert-butylsulfanyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene
PubChem CID10499771
Molecular FormulaC12H15F3O4S3
Molecular Weight376.44 g/mol
Exact Mass376.01
IUPAC Name1-tert-butylsulfanyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene
SMILESCC(C)(C)Sc1ccc(S(=O)(=O)CS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H15F3O4S3/c1-11(2,3)20-9-4-6-10(7-5-9)21(16,17)8-22(18,19)12(13,14)15/h4-7H,8H2,1-3H3
InChIKeyZGJWCWAEUOVTQP-UHFFFAOYSA-N
XLogP3.24
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene?
The IUPAC name of 1-tert-butylsulfanyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene (CID 10499771) is 1-tert-butylsulfanyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene.
What is the SMILES notation for 1-tert-butylsulfanyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene?
The canonical SMILES for 1-tert-butylsulfanyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene is CC(C)(C)Sc1ccc(S(=O)(=O)CS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 1-tert-butylsulfanyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene?
The InChIKey is ZGJWCWAEUOVTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O4S3/c1-11(2,3)20-9-4-6-10(7-5-9)21(16,17)8-22(18,19)12(13,14)15/h4-7H,8H2,1-3H3.
What are the key properties of 1-tert-butylsulfanyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene?
1-tert-butylsulfanyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene has a molecular weight of 376.44 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene is sourced from PubChem (CID 10499771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).