bis[2-(2,4-difluorophenyl)-1-(trifluoromethylsulfanyl)cyclopropyl]methanone

C21H12F10OS2 — CID 22167543

IUPACbis[2-(2,4-difluorophenyl)-1-(trifluoromethylsulfanyl)cyclopropyl]methanone
SMILESO=C(C1(SC(F)(F)F)CC1c1ccc(F)cc1F)C1(SC(F)(F)F)CC1c1ccc(F)cc1F
InChIInChI=1S/C21H12F10OS2/c22-9-1-3-11(15(24)5-9)13-7-18(13,33-20(26,27)28)17(32)19(34-21(29,30)31)8-14(19)12-4-2-10(23)6-16(12)25/h1-6,13-14H,7-8H2
InChIKeyRWSHSXCYVMOWDH-UHFFFAOYSA-N
MW534.44 g/mol
LogP7.47
Rot. Bonds6

About bis[2-(2,4-difluorophenyl)-1-(trifluoromethylsulfanyl)cyclopropyl]methanone

bis[2-(2,4-difluorophenyl)-1-(trifluoromethylsulfanyl)cyclopropyl]methanone (PubChem CID 22167543) has the molecular formula C21H12F10OS2 and a molecular weight of 534.44 g/mol. Its IUPAC name is bis[2-(2,4-difluorophenyl)-1-(trifluoromethylsulfanyl)cyclopropyl]methanone.

Molecular Properties

Compound Namebis[2-(2,4-difluorophenyl)-1-(trifluoromethylsulfanyl)cyclopropyl]methanone
PubChem CID22167543
Molecular FormulaC21H12F10OS2
Molecular Weight534.44 g/mol
Exact Mass534.02
IUPAC Namebis[2-(2,4-difluorophenyl)-1-(trifluoromethylsulfanyl)cyclopropyl]methanone
SMILESO=C(C1(SC(F)(F)F)CC1c1ccc(F)cc1F)C1(SC(F)(F)F)CC1c1ccc(F)cc1F
InChIInChI=1S/C21H12F10OS2/c22-9-1-3-11(15(24)5-9)13-7-18(13,33-20(26,27)28)17(32)19(34-21(29,30)31)8-14(19)12-4-2-10(23)6-16(12)25/h1-6,13-14H,7-8H2
InChIKeyRWSHSXCYVMOWDH-UHFFFAOYSA-N
XLogP7.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.44
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bis[2-(2,4-difluorophenyl)-1-(trifluoromethylsulfanyl)cyclopropyl]methanone?
The IUPAC name of bis[2-(2,4-difluorophenyl)-1-(trifluoromethylsulfanyl)cyclopropyl]methanone (CID 22167543) is bis[2-(2,4-difluorophenyl)-1-(trifluoromethylsulfanyl)cyclopropyl]methanone.
What is the SMILES notation for bis[2-(2,4-difluorophenyl)-1-(trifluoromethylsulfanyl)cyclopropyl]methanone?
The canonical SMILES for bis[2-(2,4-difluorophenyl)-1-(trifluoromethylsulfanyl)cyclopropyl]methanone is O=C(C1(SC(F)(F)F)CC1c1ccc(F)cc1F)C1(SC(F)(F)F)CC1c1ccc(F)cc1F.
What is the InChIKey of bis[2-(2,4-difluorophenyl)-1-(trifluoromethylsulfanyl)cyclopropyl]methanone?
The InChIKey is RWSHSXCYVMOWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F10OS2/c22-9-1-3-11(15(24)5-9)13-7-18(13,33-20(26,27)28)17(32)19(34-21(29,30)31)8-14(19)12-4-2-10(23)6-16(12)25/h1-6,13-14H,7-8H2.
What are the key properties of bis[2-(2,4-difluorophenyl)-1-(trifluoromethylsulfanyl)cyclopropyl]methanone?
bis[2-(2,4-difluorophenyl)-1-(trifluoromethylsulfanyl)cyclopropyl]methanone has a molecular weight of 534.44 g/mol, XLogP of 7.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2,4-difluorophenyl)-1-(trifluoromethylsulfanyl)cyclopropyl]methanone is sourced from PubChem (CID 22167543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).