S-[2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]ethyl] ethanethioate

C22H7F13OS — CID 46850644

IUPACS-[2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]ethyl] ethanethioate
SMILESCC(=O)SCCc1c(F)c(F)c(-c2c(F)c(F)c(-c3c(F)c(F)c(F)c(F)c3F)c(F)c2F)c(F)c1F
InChIInChI=1S/C22H7F13OS/c1-4(36)37-3-2-5-10(23)12(25)6(13(26)11(5)24)7-14(27)16(29)8(17(30)15(7)28)9-18(31)20(33)22(35)21(34)19(9)32/h2-3H2,1H3
InChIKeyUNMMXLWMKFZTCZ-UHFFFAOYSA-N
MW566.34 g/mol
LogP7.65
Rot. Bonds5

About S-[2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]ethyl] ethanethioate

S-[2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]ethyl] ethanethioate (PubChem CID 46850644) has the molecular formula C22H7F13OS and a molecular weight of 566.34 g/mol. Its IUPAC name is S-[2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]ethyl] ethanethioate
PubChem CID46850644
Molecular FormulaC22H7F13OS
Molecular Weight566.34 g/mol
Exact Mass566.00
IUPAC NameS-[2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]ethyl] ethanethioate
SMILESCC(=O)SCCc1c(F)c(F)c(-c2c(F)c(F)c(-c3c(F)c(F)c(F)c(F)c3F)c(F)c2F)c(F)c1F
InChIInChI=1S/C22H7F13OS/c1-4(36)37-3-2-5-10(23)12(25)6(13(26)11(5)24)7-14(27)16(29)8(17(30)15(7)28)9-18(31)20(33)22(35)21(34)19(9)32/h2-3H2,1H3
InChIKeyUNMMXLWMKFZTCZ-UHFFFAOYSA-N
XLogP7.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.34
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]ethyl] ethanethioate?
The IUPAC name of S-[2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]ethyl] ethanethioate (CID 46850644) is S-[2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]ethyl] ethanethioate?
The canonical SMILES for S-[2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]ethyl] ethanethioate is CC(=O)SCCc1c(F)c(F)c(-c2c(F)c(F)c(-c3c(F)c(F)c(F)c(F)c3F)c(F)c2F)c(F)c1F.
What is the InChIKey of S-[2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]ethyl] ethanethioate?
The InChIKey is UNMMXLWMKFZTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H7F13OS/c1-4(36)37-3-2-5-10(23)12(25)6(13(26)11(5)24)7-14(27)16(29)8(17(30)15(7)28)9-18(31)20(33)22(35)21(34)19(9)32/h2-3H2,1H3.
What are the key properties of S-[2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]ethyl] ethanethioate?
S-[2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]ethyl] ethanethioate has a molecular weight of 566.34 g/mol, XLogP of 7.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]ethyl] ethanethioate is sourced from PubChem (CID 46850644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).