2,2-bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]-3-phenylcyclobutan-1-one

C22H8F10OS2 — CID 86199480

IUPAC2,2-bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]-3-phenylcyclobutan-1-one
SMILESO=C1CC(c2ccccc2)C1(Sc1c(F)c(F)c(F)c(F)c1F)Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H8F10OS2/c23-10-12(25)16(29)20(17(30)13(10)26)34-22(8(6-9(22)33)7-4-2-1-3-5-7)35-21-18(31)14(27)11(24)15(28)19(21)32/h1-5,8H,6H2
InChIKeyMAEALIMQCRZNGP-UHFFFAOYSA-N
MW542.42 g/mol
LogP7.41
Rot. Bonds5

About 2,2-bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]-3-phenylcyclobutan-1-one

2,2-bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]-3-phenylcyclobutan-1-one (PubChem CID 86199480) has the molecular formula C22H8F10OS2 and a molecular weight of 542.42 g/mol. Its IUPAC name is 2,2-bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]-3-phenylcyclobutan-1-one.

Molecular Properties

Compound Name2,2-bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]-3-phenylcyclobutan-1-one
PubChem CID86199480
Molecular FormulaC22H8F10OS2
Molecular Weight542.42 g/mol
Exact Mass541.99
IUPAC Name2,2-bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]-3-phenylcyclobutan-1-one
SMILESO=C1CC(c2ccccc2)C1(Sc1c(F)c(F)c(F)c(F)c1F)Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H8F10OS2/c23-10-12(25)16(29)20(17(30)13(10)26)34-22(8(6-9(22)33)7-4-2-1-3-5-7)35-21-18(31)14(27)11(24)15(28)19(21)32/h1-5,8H,6H2
InChIKeyMAEALIMQCRZNGP-UHFFFAOYSA-N
XLogP7.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.42
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5,5-Bis(benzenesulfonyl)-5-fluoro-4-(4-fluorophenyl)pentan-2-one
CID 135068002
5,5-Bis(benzenesulfonyl)-5-fluoro-4-phenylpentan-2-one
CID 135070336
1-(1,1'-Biphenyl)-4-yl-3-((2,3,4,5,6-pentafluorophenyl)thio)-1-propanone
CID 4292055
S-(2,3,4,5,6-pentafluorophenyl) 3-phenylpropanethioate
CID 11404789
4-Phenyl-5,5,5-tris(phenylsulfanyl)pentan-2-one
CID 329231
3-[Bis(4-fluorophenyl)methyl]-5-(4-fluorophenyl)-3-(trifluoromethyl)thiophen-2-one
CID 15503023
3-[3-(4-Fluorophenyl)sulfanylphenyl]cyclobutan-1-one
CID 57196532
1-[(1S,2S,3R)-2-(4-fluorophenyl)-3-phenylsulfanylcyclopropyl]-3-phenylprop-2-yn-1-one
CID 89880642
6,6-Bis(benzenesulfonyl)-6-fluoro-5-phenylhexan-3-one
CID 142707160
S-phenyl 2-(3-fluoro-4-phenylphenyl)propanethioate
CID 145439971
2,4-Bis[3-(trifluoromethylsulfanyl)phenyl]pentan-3-one
CID 151443930
2,4-Bis[4-(trifluoromethylsulfanyl)phenyl]pentan-3-one
CID 151887210

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]-3-phenylcyclobutan-1-one?
The IUPAC name of 2,2-bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]-3-phenylcyclobutan-1-one (CID 86199480) is 2,2-bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]-3-phenylcyclobutan-1-one.
What is the SMILES notation for 2,2-bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]-3-phenylcyclobutan-1-one?
The canonical SMILES for 2,2-bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]-3-phenylcyclobutan-1-one is O=C1CC(c2ccccc2)C1(Sc1c(F)c(F)c(F)c(F)c1F)Sc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,2-bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]-3-phenylcyclobutan-1-one?
The InChIKey is MAEALIMQCRZNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H8F10OS2/c23-10-12(25)16(29)20(17(30)13(10)26)34-22(8(6-9(22)33)7-4-2-1-3-5-7)35-21-18(31)14(27)11(24)15(28)19(21)32/h1-5,8H,6H2.
What are the key properties of 2,2-bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]-3-phenylcyclobutan-1-one?
2,2-bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]-3-phenylcyclobutan-1-one has a molecular weight of 542.42 g/mol, XLogP of 7.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[(2,3,4,5,6-pentafluorophenyl)sulfanyl]-3-phenylcyclobutan-1-one is sourced from PubChem (CID 86199480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).