2-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]propyl methanesulfonate

C18H19F3O3S — CID 59729429

IUPAC2-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]propyl methanesulfonate
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)ccc1C(C)COS(C)(=O)=O
InChIInChI=1S/C18H19F3O3S/c1-12-10-15(14-4-7-16(8-5-14)18(19,20)21)6-9-17(12)13(2)11-24-25(3,22)23/h4-10,13H,11H2,1-3H3
InChIKeyFSTGAQGXJZMUCC-UHFFFAOYSA-N
MW372.41 g/mol
LogP4.76
Rot. Bonds5

About 2-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]propyl methanesulfonate

2-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]propyl methanesulfonate (PubChem CID 59729429) has the molecular formula C18H19F3O3S and a molecular weight of 372.41 g/mol. Its IUPAC name is 2-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]propyl methanesulfonate.

Molecular Properties

Compound Name2-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]propyl methanesulfonate
PubChem CID59729429
Molecular FormulaC18H19F3O3S
Molecular Weight372.41 g/mol
Exact Mass372.10
IUPAC Name2-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]propyl methanesulfonate
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)ccc1C(C)COS(C)(=O)=O
InChIInChI=1S/C18H19F3O3S/c1-12-10-15(14-4-7-16(8-5-14)18(19,20)21)6-9-17(12)13(2)11-24-25(3,22)23/h4-10,13H,11H2,1-3H3
InChIKeyFSTGAQGXJZMUCC-UHFFFAOYSA-N
XLogP4.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]propyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]propyl methanesulfonate?
The IUPAC name of 2-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]propyl methanesulfonate (CID 59729429) is 2-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]propyl methanesulfonate.
What is the SMILES notation for 2-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]propyl methanesulfonate?
The canonical SMILES for 2-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]propyl methanesulfonate is Cc1cc(-c2ccc(C(F)(F)F)cc2)ccc1C(C)COS(C)(=O)=O.
What is the InChIKey of 2-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]propyl methanesulfonate?
The InChIKey is FSTGAQGXJZMUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3O3S/c1-12-10-15(14-4-7-16(8-5-14)18(19,20)21)6-9-17(12)13(2)11-24-25(3,22)23/h4-10,13H,11H2,1-3H3.
What are the key properties of 2-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]propyl methanesulfonate?
2-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]propyl methanesulfonate has a molecular weight of 372.41 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]propyl methanesulfonate is sourced from PubChem (CID 59729429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).