3-tert-butyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide

C12H16F3NO3S — CID 43164649

IUPAC3-tert-butyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESCC(C)(C)c1cc(S(N)(=O)=O)ccc1OCC(F)(F)F
InChIInChI=1S/C12H16F3NO3S/c1-11(2,3)9-6-8(20(16,17)18)4-5-10(9)19-7-12(13,14)15/h4-6H,7H2,1-3H3,(H2,16,17,18)
InChIKeyANKHORIZEGTYAE-UHFFFAOYSA-N
MW311.33 g/mol
LogP2.57
Rot. Bonds3

About 3-tert-butyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide

3-tert-butyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide (PubChem CID 43164649) has the molecular formula C12H16F3NO3S and a molecular weight of 311.33 g/mol. Its IUPAC name is 3-tert-butyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-tert-butyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
PubChem CID43164649
Molecular FormulaC12H16F3NO3S
Molecular Weight311.33 g/mol
Exact Mass311.08
IUPAC Name3-tert-butyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESCC(C)(C)c1cc(S(N)(=O)=O)ccc1OCC(F)(F)F
InChIInChI=1S/C12H16F3NO3S/c1-11(2,3)9-6-8(20(16,17)18)4-5-10(9)19-7-12(13,14)15/h4-6H,7H2,1-3H3,(H2,16,17,18)
InChIKeyANKHORIZEGTYAE-UHFFFAOYSA-N
XLogP2.57
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The IUPAC name of 3-tert-butyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide (CID 43164649) is 3-tert-butyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide.
What is the SMILES notation for 3-tert-butyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The canonical SMILES for 3-tert-butyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide is CC(C)(C)c1cc(S(N)(=O)=O)ccc1OCC(F)(F)F.
What is the InChIKey of 3-tert-butyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The InChIKey is ANKHORIZEGTYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3S/c1-11(2,3)9-6-8(20(16,17)18)4-5-10(9)19-7-12(13,14)15/h4-6H,7H2,1-3H3,(H2,16,17,18).
What are the key properties of 3-tert-butyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
3-tert-butyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide has a molecular weight of 311.33 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide is sourced from PubChem (CID 43164649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).