1-methoxy-4-methyl-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]sulfonylbenzene

C18H19F3O3S — CID 118627739

IUPAC1-methoxy-4-methyl-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]sulfonylbenzene
SMILESCOc1cc(C(C)C)c(C)cc1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H19F3O3S/c1-11(2)15-10-16(24-4)17(9-12(15)3)25(22,23)14-7-5-13(6-8-14)18(19,20)21/h5-11H,1-4H3
InChIKeyVNGHNVGQAQVUTG-UHFFFAOYSA-N
MW372.41 g/mol
LogP4.98
Rot. Bonds4

About 1-methoxy-4-methyl-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]sulfonylbenzene

1-methoxy-4-methyl-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]sulfonylbenzene (PubChem CID 118627739) has the molecular formula C18H19F3O3S and a molecular weight of 372.41 g/mol. Its IUPAC name is 1-methoxy-4-methyl-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]sulfonylbenzene.

Molecular Properties

Compound Name1-methoxy-4-methyl-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]sulfonylbenzene
PubChem CID118627739
Molecular FormulaC18H19F3O3S
Molecular Weight372.41 g/mol
Exact Mass372.10
IUPAC Name1-methoxy-4-methyl-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]sulfonylbenzene
SMILESCOc1cc(C(C)C)c(C)cc1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H19F3O3S/c1-11(2)15-10-16(24-4)17(9-12(15)3)25(22,23)14-7-5-13(6-8-14)18(19,20)21/h5-11H,1-4H3
InChIKeyVNGHNVGQAQVUTG-UHFFFAOYSA-N
XLogP4.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-tert-butylphenyl) 2-methoxy-4-methyl-5-propan-2-ylbenzenesulfonate
CID 146147452
2-methoxy-4-methyl-5-propan-2-ylbenzenesulfonyl chloride
CID 50876030
1-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 25017943
4-methoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride
CID 81004564
1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpyrrolidine
CID 1085521
1-methoxy-4-methyl-2-(4-methylphenyl)sulfonylbenzene
CID 145226676
N-[(2R)-butan-2-yl]-2-methoxy-4-methyl-5-propan-2-ylbenzenesulfonamide
CID 39845386
2-(difluoromethyl)-1-methoxy-4-(trifluoromethyl)benzene
CID 46311740
2-methoxy-4,5-dimethyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 113098664
2,2,2-trifluoro-1-[2-methoxy-5-(trifluoromethyl)phenyl]ethanol
CID 83949728
2-methoxy-5-(trifluoromethyl)benzenesulfonyl chloride
CID 53399143
1-methoxy-4,5-dimethyl-2-propan-2-ylsulfonylbenzene
CID 117031955

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-methyl-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]sulfonylbenzene?
The IUPAC name of 1-methoxy-4-methyl-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]sulfonylbenzene (CID 118627739) is 1-methoxy-4-methyl-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]sulfonylbenzene.
What is the SMILES notation for 1-methoxy-4-methyl-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]sulfonylbenzene?
The canonical SMILES for 1-methoxy-4-methyl-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]sulfonylbenzene is COc1cc(C(C)C)c(C)cc1S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-methoxy-4-methyl-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]sulfonylbenzene?
The InChIKey is VNGHNVGQAQVUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3O3S/c1-11(2)15-10-16(24-4)17(9-12(15)3)25(22,23)14-7-5-13(6-8-14)18(19,20)21/h5-11H,1-4H3.
What are the key properties of 1-methoxy-4-methyl-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]sulfonylbenzene?
1-methoxy-4-methyl-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]sulfonylbenzene has a molecular weight of 372.41 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-methyl-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]sulfonylbenzene is sourced from PubChem (CID 118627739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).