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

C23H9F13OS — CID 46848113

IUPACS-[3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]propyl] ethanethioate
SMILESCC(=O)SCCCc1c(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/C23H9F13OS/c1-5(37)38-4-2-3-6-11(24)13(26)7(14(27)12(6)25)8-15(28)17(30)9(18(31)16(8)29)10-19(32)21(34)23(36)22(35)20(10)33/h2-4H2,1H3
InChIKeyXUGUNEKCSCZWIO-UHFFFAOYSA-N
MW580.37 g/mol
LogP8.04
Rot. Bonds6

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

S-[3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]propyl] ethanethioate (PubChem CID 46848113) has the molecular formula C23H9F13OS and a molecular weight of 580.37 g/mol. Its IUPAC name is S-[3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]propyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]propyl] ethanethioate
PubChem CID46848113
Molecular FormulaC23H9F13OS
Molecular Weight580.37 g/mol
Exact Mass580.02
IUPAC NameS-[3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]propyl] ethanethioate
SMILESCC(=O)SCCCc1c(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/C23H9F13OS/c1-5(37)38-4-2-3-6-11(24)13(26)7(14(27)12(6)25)8-15(28)17(30)9(18(31)16(8)29)10-19(32)21(34)23(36)22(35)20(10)33/h2-4H2,1H3
InChIKeyXUGUNEKCSCZWIO-UHFFFAOYSA-N
XLogP8.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.37
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-[3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]propyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]propyl] ethanethioate?
The IUPAC name of S-[3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]propyl] ethanethioate (CID 46848113) is S-[3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]propyl] ethanethioate.
What is the SMILES notation for S-[3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]propyl] ethanethioate?
The canonical SMILES for S-[3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]propyl] ethanethioate is CC(=O)SCCCc1c(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-[3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]propyl] ethanethioate?
The InChIKey is XUGUNEKCSCZWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H9F13OS/c1-5(37)38-4-2-3-6-11(24)13(26)7(14(27)12(6)25)8-15(28)17(30)9(18(31)16(8)29)10-19(32)21(34)23(36)22(35)20(10)33/h2-4H2,1H3.
What are the key properties of S-[3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]propyl] ethanethioate?
S-[3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]propyl] ethanethioate has a molecular weight of 580.37 g/mol, XLogP of 8.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]phenyl]propyl] ethanethioate is sourced from PubChem (CID 46848113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).