1-tert-butyl-4-(3,3,3-trifluoropropylsulfonylmethyl)benzene

C14H19F3O2S — CID 118633944

IUPAC1-tert-butyl-4-(3,3,3-trifluoropropylsulfonylmethyl)benzene
SMILESCC(C)(C)c1ccc(CS(=O)(=O)CCC(F)(F)F)cc1
InChIInChI=1S/C14H19F3O2S/c1-13(2,3)12-6-4-11(5-7-12)10-20(18,19)9-8-14(15,16)17/h4-7H,8-10H2,1-3H3
InChIKeyHCRUHAZANZXBJI-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.85
Rot. Bonds4

About 1-tert-butyl-4-(3,3,3-trifluoropropylsulfonylmethyl)benzene

1-tert-butyl-4-(3,3,3-trifluoropropylsulfonylmethyl)benzene (PubChem CID 118633944) has the molecular formula C14H19F3O2S and a molecular weight of 308.37 g/mol. Its IUPAC name is 1-tert-butyl-4-(3,3,3-trifluoropropylsulfonylmethyl)benzene.

Molecular Properties

Compound Name1-tert-butyl-4-(3,3,3-trifluoropropylsulfonylmethyl)benzene
PubChem CID118633944
Molecular FormulaC14H19F3O2S
Molecular Weight308.37 g/mol
Exact Mass308.11
IUPAC Name1-tert-butyl-4-(3,3,3-trifluoropropylsulfonylmethyl)benzene
SMILESCC(C)(C)c1ccc(CS(=O)(=O)CCC(F)(F)F)cc1
InChIInChI=1S/C14H19F3O2S/c1-13(2,3)12-6-4-11(5-7-12)10-20(18,19)9-8-14(15,16)17/h4-7H,8-10H2,1-3H3
InChIKeyHCRUHAZANZXBJI-UHFFFAOYSA-N
XLogP3.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.85
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-(3,3,3-trifluoropropylsulfonylmethyl)benzene?
The IUPAC name of 1-tert-butyl-4-(3,3,3-trifluoropropylsulfonylmethyl)benzene (CID 118633944) is 1-tert-butyl-4-(3,3,3-trifluoropropylsulfonylmethyl)benzene.
What is the SMILES notation for 1-tert-butyl-4-(3,3,3-trifluoropropylsulfonylmethyl)benzene?
The canonical SMILES for 1-tert-butyl-4-(3,3,3-trifluoropropylsulfonylmethyl)benzene is CC(C)(C)c1ccc(CS(=O)(=O)CCC(F)(F)F)cc1.
What is the InChIKey of 1-tert-butyl-4-(3,3,3-trifluoropropylsulfonylmethyl)benzene?
The InChIKey is HCRUHAZANZXBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3O2S/c1-13(2,3)12-6-4-11(5-7-12)10-20(18,19)9-8-14(15,16)17/h4-7H,8-10H2,1-3H3.
What are the key properties of 1-tert-butyl-4-(3,3,3-trifluoropropylsulfonylmethyl)benzene?
1-tert-butyl-4-(3,3,3-trifluoropropylsulfonylmethyl)benzene has a molecular weight of 308.37 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(3,3,3-trifluoropropylsulfonylmethyl)benzene is sourced from PubChem (CID 118633944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).