methyl 1-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate

C25H21F3O2S — CID 20770788

IUPACmethyl 1-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(SCc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)cc2)CC1
InChIInChI=1S/C25H21F3O2S/c1-30-23(29)24(14-15-24)20-10-12-22(13-11-20)31-16-17-2-4-18(5-3-17)19-6-8-21(9-7-19)25(26,27)28/h2-13H,14-16H2,1H3
InChIKeyGTISRJLLHCMTGU-UHFFFAOYSA-N
MW442.50 g/mol
LogP6.87
Rot. Bonds6

About methyl 1-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate

methyl 1-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 20770788) has the molecular formula C25H21F3O2S and a molecular weight of 442.50 g/mol. Its IUPAC name is methyl 1-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate
PubChem CID20770788
Molecular FormulaC25H21F3O2S
Molecular Weight442.50 g/mol
Exact Mass442.12
IUPAC Namemethyl 1-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(SCc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)cc2)CC1
InChIInChI=1S/C25H21F3O2S/c1-30-23(29)24(14-15-24)20-10-12-22(13-11-20)31-16-17-2-4-18(5-3-17)19-6-8-21(9-7-19)25(26,27)28/h2-13H,14-16H2,1H3
InChIKeyGTISRJLLHCMTGU-UHFFFAOYSA-N
XLogP6.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.50
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate (CID 20770788) is methyl 1-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(SCc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)cc2)CC1.
What is the InChIKey of methyl 1-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is GTISRJLLHCMTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3O2S/c1-30-23(29)24(14-15-24)20-10-12-22(13-11-20)31-16-17-2-4-18(5-3-17)19-6-8-21(9-7-19)25(26,27)28/h2-13H,14-16H2,1H3.
What are the key properties of methyl 1-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate?
methyl 1-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 442.50 g/mol, XLogP of 6.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 20770788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).