1-methyl-4-[(1R)-3-methyl-1-[4-(trifluoromethyl)phenyl]but-2-enyl]sulfonylbenzene

C19H19F3O2S — CID 138985204

IUPAC1-methyl-4-[(1R)-3-methyl-1-[4-(trifluoromethyl)phenyl]but-2-enyl]sulfonylbenzene
SMILESCC(C)=C[C@H](c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H19F3O2S/c1-13(2)12-18(15-6-8-16(9-7-15)19(20,21)22)25(23,24)17-10-4-14(3)5-11-17/h4-12,18H,1-3H3/t18-/m1/s1
InChIKeyNUFLJQKZNTYVHO-GOSISDBHSA-N
MW368.42 g/mol
LogP5.50
Rot. Bonds4

About 1-methyl-4-[(1R)-3-methyl-1-[4-(trifluoromethyl)phenyl]but-2-enyl]sulfonylbenzene

1-methyl-4-[(1R)-3-methyl-1-[4-(trifluoromethyl)phenyl]but-2-enyl]sulfonylbenzene (PubChem CID 138985204) has the molecular formula C19H19F3O2S and a molecular weight of 368.42 g/mol. Its IUPAC name is 1-methyl-4-[(1R)-3-methyl-1-[4-(trifluoromethyl)phenyl]but-2-enyl]sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-[(1R)-3-methyl-1-[4-(trifluoromethyl)phenyl]but-2-enyl]sulfonylbenzene
PubChem CID138985204
Molecular FormulaC19H19F3O2S
Molecular Weight368.42 g/mol
Exact Mass368.11
IUPAC Name1-methyl-4-[(1R)-3-methyl-1-[4-(trifluoromethyl)phenyl]but-2-enyl]sulfonylbenzene
SMILESCC(C)=C[C@H](c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H19F3O2S/c1-13(2)12-18(15-6-8-16(9-7-15)19(20,21)22)25(23,24)17-10-4-14(3)5-11-17/h4-12,18H,1-3H3/t18-/m1/s1
InChIKeyNUFLJQKZNTYVHO-GOSISDBHSA-N
XLogP5.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.42
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(1R)-3-methyl-1-[4-(trifluoromethyl)phenyl]but-2-enyl]sulfonylbenzene?
The IUPAC name of 1-methyl-4-[(1R)-3-methyl-1-[4-(trifluoromethyl)phenyl]but-2-enyl]sulfonylbenzene (CID 138985204) is 1-methyl-4-[(1R)-3-methyl-1-[4-(trifluoromethyl)phenyl]but-2-enyl]sulfonylbenzene.
What is the SMILES notation for 1-methyl-4-[(1R)-3-methyl-1-[4-(trifluoromethyl)phenyl]but-2-enyl]sulfonylbenzene?
The canonical SMILES for 1-methyl-4-[(1R)-3-methyl-1-[4-(trifluoromethyl)phenyl]but-2-enyl]sulfonylbenzene is CC(C)=C[C@H](c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-[(1R)-3-methyl-1-[4-(trifluoromethyl)phenyl]but-2-enyl]sulfonylbenzene?
The InChIKey is NUFLJQKZNTYVHO-GOSISDBHSA-N. The full InChI is InChI=1S/C19H19F3O2S/c1-13(2)12-18(15-6-8-16(9-7-15)19(20,21)22)25(23,24)17-10-4-14(3)5-11-17/h4-12,18H,1-3H3/t18-/m1/s1.
What are the key properties of 1-methyl-4-[(1R)-3-methyl-1-[4-(trifluoromethyl)phenyl]but-2-enyl]sulfonylbenzene?
1-methyl-4-[(1R)-3-methyl-1-[4-(trifluoromethyl)phenyl]but-2-enyl]sulfonylbenzene has a molecular weight of 368.42 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(1R)-3-methyl-1-[4-(trifluoromethyl)phenyl]but-2-enyl]sulfonylbenzene is sourced from PubChem (CID 138985204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).