1-methyl-4-[[4-(trifluoromethoxy)phenyl]methylsulfanylsulfonyl]benzene

C15H13F3O3S2 — CID 164614309

IUPAC1-methyl-4-[[4-(trifluoromethoxy)phenyl]methylsulfanylsulfonyl]benzene
SMILESCc1ccc(S(=O)(=O)SCc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C15H13F3O3S2/c1-11-2-8-14(9-3-11)23(19,20)22-10-12-4-6-13(7-5-12)21-15(16,17)18/h2-9H,10H2,1H3
InChIKeyQHMDDZOOLIQIDD-UHFFFAOYSA-N
MW362.39 g/mol
LogP4.52
Rot. Bonds5

About 1-methyl-4-[[4-(trifluoromethoxy)phenyl]methylsulfanylsulfonyl]benzene

1-methyl-4-[[4-(trifluoromethoxy)phenyl]methylsulfanylsulfonyl]benzene (PubChem CID 164614309) has the molecular formula C15H13F3O3S2 and a molecular weight of 362.39 g/mol. Its IUPAC name is 1-methyl-4-[[4-(trifluoromethoxy)phenyl]methylsulfanylsulfonyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[[4-(trifluoromethoxy)phenyl]methylsulfanylsulfonyl]benzene
PubChem CID164614309
Molecular FormulaC15H13F3O3S2
Molecular Weight362.39 g/mol
Exact Mass362.03
IUPAC Name1-methyl-4-[[4-(trifluoromethoxy)phenyl]methylsulfanylsulfonyl]benzene
SMILESCc1ccc(S(=O)(=O)SCc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C15H13F3O3S2/c1-11-2-8-14(9-3-11)23(19,20)22-10-12-4-6-13(7-5-12)21-15(16,17)18/h2-9H,10H2,1H3
InChIKeyQHMDDZOOLIQIDD-UHFFFAOYSA-N
XLogP4.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[4-(trifluoromethoxy)phenyl]methylsulfanylsulfonyl]benzene?
The IUPAC name of 1-methyl-4-[[4-(trifluoromethoxy)phenyl]methylsulfanylsulfonyl]benzene (CID 164614309) is 1-methyl-4-[[4-(trifluoromethoxy)phenyl]methylsulfanylsulfonyl]benzene.
What is the SMILES notation for 1-methyl-4-[[4-(trifluoromethoxy)phenyl]methylsulfanylsulfonyl]benzene?
The canonical SMILES for 1-methyl-4-[[4-(trifluoromethoxy)phenyl]methylsulfanylsulfonyl]benzene is Cc1ccc(S(=O)(=O)SCc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 1-methyl-4-[[4-(trifluoromethoxy)phenyl]methylsulfanylsulfonyl]benzene?
The InChIKey is QHMDDZOOLIQIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3O3S2/c1-11-2-8-14(9-3-11)23(19,20)22-10-12-4-6-13(7-5-12)21-15(16,17)18/h2-9H,10H2,1H3.
What are the key properties of 1-methyl-4-[[4-(trifluoromethoxy)phenyl]methylsulfanylsulfonyl]benzene?
1-methyl-4-[[4-(trifluoromethoxy)phenyl]methylsulfanylsulfonyl]benzene has a molecular weight of 362.39 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[4-(trifluoromethoxy)phenyl]methylsulfanylsulfonyl]benzene is sourced from PubChem (CID 164614309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).