3-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-(4-phenylphenyl)propan-1-one

C21H13F5OS — CID 4292055

IUPAC3-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-(4-phenylphenyl)propan-1-one
SMILESO=C(CCSc1c(F)c(F)c(F)c(F)c1F)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H13F5OS/c22-16-17(23)19(25)21(20(26)18(16)24)28-11-10-15(27)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeyMXUHXOGFVJDWPU-UHFFFAOYSA-N
MW408.39 g/mol
LogP6.41
Rot. Bonds6

About 3-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-(4-phenylphenyl)propan-1-one

3-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-(4-phenylphenyl)propan-1-one (PubChem CID 4292055) has the molecular formula C21H13F5OS and a molecular weight of 408.39 g/mol. Its IUPAC name is 3-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-(4-phenylphenyl)propan-1-one.

Molecular Properties

Compound Name3-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-(4-phenylphenyl)propan-1-one
PubChem CID4292055
Molecular FormulaC21H13F5OS
Molecular Weight408.39 g/mol
Exact Mass408.06
IUPAC Name3-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-(4-phenylphenyl)propan-1-one
SMILESO=C(CCSc1c(F)c(F)c(F)c(F)c1F)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H13F5OS/c22-16-17(23)19(25)21(20(26)18(16)24)28-11-10-15(27)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2
InChIKeyMXUHXOGFVJDWPU-UHFFFAOYSA-N
XLogP6.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.39
LogP ≤ 56.41
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-(4-phenylphenyl)propan-1-one?
The IUPAC name of 3-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-(4-phenylphenyl)propan-1-one (CID 4292055) is 3-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-(4-phenylphenyl)propan-1-one.
What is the SMILES notation for 3-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-(4-phenylphenyl)propan-1-one?
The canonical SMILES for 3-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-(4-phenylphenyl)propan-1-one is O=C(CCSc1c(F)c(F)c(F)c(F)c1F)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-(4-phenylphenyl)propan-1-one?
The InChIKey is MXUHXOGFVJDWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F5OS/c22-16-17(23)19(25)21(20(26)18(16)24)28-11-10-15(27)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2.
What are the key properties of 3-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-(4-phenylphenyl)propan-1-one?
3-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-(4-phenylphenyl)propan-1-one has a molecular weight of 408.39 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-(4-phenylphenyl)propan-1-one is sourced from PubChem (CID 4292055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).