1-tert-butyl-4-chloro-5-(3-methylsulfonylpropoxy)-2-[2-methyl-2-[3-(trifluoromethoxy)phenyl]propyl]benzene

C25H32ClF3O4S — CID 138569244

IUPAC1-tert-butyl-4-chloro-5-(3-methylsulfonylpropoxy)-2-[2-methyl-2-[3-(trifluoromethoxy)phenyl]propyl]benzene
SMILESCC(C)(C)c1cc(OCCCS(C)(=O)=O)c(Cl)cc1CC(C)(C)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C25H32ClF3O4S/c1-23(2,3)20-15-22(32-11-8-12-34(6,30)31)21(26)13-17(20)16-24(4,5)18-9-7-10-19(14-18)33-25(27,28)29/h7,9-10,13-15H,8,11-12,16H2,1-6H3
InChIKeyXENPVTUCXWKHAC-UHFFFAOYSA-N
MW521.04 g/mol
LogP6.87
Rot. Bonds9

About 1-tert-butyl-4-chloro-5-(3-methylsulfonylpropoxy)-2-[2-methyl-2-[3-(trifluoromethoxy)phenyl]propyl]benzene

1-tert-butyl-4-chloro-5-(3-methylsulfonylpropoxy)-2-[2-methyl-2-[3-(trifluoromethoxy)phenyl]propyl]benzene (PubChem CID 138569244) has the molecular formula C25H32ClF3O4S and a molecular weight of 521.04 g/mol. Its IUPAC name is 1-tert-butyl-4-chloro-5-(3-methylsulfonylpropoxy)-2-[2-methyl-2-[3-(trifluoromethoxy)phenyl]propyl]benzene.

Molecular Properties

Compound Name1-tert-butyl-4-chloro-5-(3-methylsulfonylpropoxy)-2-[2-methyl-2-[3-(trifluoromethoxy)phenyl]propyl]benzene
PubChem CID138569244
Molecular FormulaC25H32ClF3O4S
Molecular Weight521.04 g/mol
Exact Mass520.17
IUPAC Name1-tert-butyl-4-chloro-5-(3-methylsulfonylpropoxy)-2-[2-methyl-2-[3-(trifluoromethoxy)phenyl]propyl]benzene
SMILESCC(C)(C)c1cc(OCCCS(C)(=O)=O)c(Cl)cc1CC(C)(C)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C25H32ClF3O4S/c1-23(2,3)20-15-22(32-11-8-12-34(6,30)31)21(26)13-17(20)16-24(4,5)18-9-7-10-19(14-18)33-25(27,28)29/h7,9-10,13-15H,8,11-12,16H2,1-6H3
InChIKeyXENPVTUCXWKHAC-UHFFFAOYSA-N
XLogP6.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.04
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-chloro-5-(3-methylsulfonylpropoxy)-2-[2-methyl-2-[3-(trifluoromethoxy)phenyl]propyl]benzene?
The IUPAC name of 1-tert-butyl-4-chloro-5-(3-methylsulfonylpropoxy)-2-[2-methyl-2-[3-(trifluoromethoxy)phenyl]propyl]benzene (CID 138569244) is 1-tert-butyl-4-chloro-5-(3-methylsulfonylpropoxy)-2-[2-methyl-2-[3-(trifluoromethoxy)phenyl]propyl]benzene.
What is the SMILES notation for 1-tert-butyl-4-chloro-5-(3-methylsulfonylpropoxy)-2-[2-methyl-2-[3-(trifluoromethoxy)phenyl]propyl]benzene?
The canonical SMILES for 1-tert-butyl-4-chloro-5-(3-methylsulfonylpropoxy)-2-[2-methyl-2-[3-(trifluoromethoxy)phenyl]propyl]benzene is CC(C)(C)c1cc(OCCCS(C)(=O)=O)c(Cl)cc1CC(C)(C)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 1-tert-butyl-4-chloro-5-(3-methylsulfonylpropoxy)-2-[2-methyl-2-[3-(trifluoromethoxy)phenyl]propyl]benzene?
The InChIKey is XENPVTUCXWKHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClF3O4S/c1-23(2,3)20-15-22(32-11-8-12-34(6,30)31)21(26)13-17(20)16-24(4,5)18-9-7-10-19(14-18)33-25(27,28)29/h7,9-10,13-15H,8,11-12,16H2,1-6H3.
What are the key properties of 1-tert-butyl-4-chloro-5-(3-methylsulfonylpropoxy)-2-[2-methyl-2-[3-(trifluoromethoxy)phenyl]propyl]benzene?
1-tert-butyl-4-chloro-5-(3-methylsulfonylpropoxy)-2-[2-methyl-2-[3-(trifluoromethoxy)phenyl]propyl]benzene has a molecular weight of 521.04 g/mol, XLogP of 6.87, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-chloro-5-(3-methylsulfonylpropoxy)-2-[2-methyl-2-[3-(trifluoromethoxy)phenyl]propyl]benzene is sourced from PubChem (CID 138569244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).