1-(2-propan-2-yloxyethylsulfonyl)-3-(trifluoromethyl)benzene

C12H15F3O3S — CID 71865106

IUPAC1-(2-propan-2-yloxyethylsulfonyl)-3-(trifluoromethyl)benzene
SMILESCC(C)OCCS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H15F3O3S/c1-9(2)18-6-7-19(16,17)11-5-3-4-10(8-11)12(13,14)15/h3-5,8-9H,6-7H2,1-2H3
InChIKeyPWAMHGJZTJKSFP-UHFFFAOYSA-N
MW296.31 g/mol
LogP2.90
Rot. Bonds5

About 1-(2-propan-2-yloxyethylsulfonyl)-3-(trifluoromethyl)benzene

1-(2-propan-2-yloxyethylsulfonyl)-3-(trifluoromethyl)benzene (PubChem CID 71865106) has the molecular formula C12H15F3O3S and a molecular weight of 296.31 g/mol. Its IUPAC name is 1-(2-propan-2-yloxyethylsulfonyl)-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(2-propan-2-yloxyethylsulfonyl)-3-(trifluoromethyl)benzene
PubChem CID71865106
Molecular FormulaC12H15F3O3S
Molecular Weight296.31 g/mol
Exact Mass296.07
IUPAC Name1-(2-propan-2-yloxyethylsulfonyl)-3-(trifluoromethyl)benzene
SMILESCC(C)OCCS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H15F3O3S/c1-9(2)18-6-7-19(16,17)11-5-3-4-10(8-11)12(13,14)15/h3-5,8-9H,6-7H2,1-2H3
InChIKeyPWAMHGJZTJKSFP-UHFFFAOYSA-N
XLogP2.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-yloxyethylsulfonyl)-3-(trifluoromethyl)benzene?
The IUPAC name of 1-(2-propan-2-yloxyethylsulfonyl)-3-(trifluoromethyl)benzene (CID 71865106) is 1-(2-propan-2-yloxyethylsulfonyl)-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(2-propan-2-yloxyethylsulfonyl)-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-(2-propan-2-yloxyethylsulfonyl)-3-(trifluoromethyl)benzene is CC(C)OCCS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(2-propan-2-yloxyethylsulfonyl)-3-(trifluoromethyl)benzene?
The InChIKey is PWAMHGJZTJKSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O3S/c1-9(2)18-6-7-19(16,17)11-5-3-4-10(8-11)12(13,14)15/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of 1-(2-propan-2-yloxyethylsulfonyl)-3-(trifluoromethyl)benzene?
1-(2-propan-2-yloxyethylsulfonyl)-3-(trifluoromethyl)benzene has a molecular weight of 296.31 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-yloxyethylsulfonyl)-3-(trifluoromethyl)benzene is sourced from PubChem (CID 71865106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).