[1,1,1,3,3-pentafluoro-3-[[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]-dihydroxy-oxo-λ6-sulfanyl]propan-2-yl] 2-methylprop-2-enoate

C25H22F6O5S2 — CID 123285365

IUPAC[1,1,1,3,3-pentafluoro-3-[[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]-dihydroxy-oxo-λ6-sulfanyl]propan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(O)(O)S(c1ccccc1)(c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C25H22F6O5S2/c1-17(2)22(32)36-23(24(27,28)29)25(30,31)38(33,34,35)37(19-9-5-3-6-10-19,20-11-7-4-8-12-20)21-15-13-18(26)14-16-21/h3-16,23H,1H2,2H3,(H2,33,34,35)
InChIKeyAXPXBTYCAWSYKO-UHFFFAOYSA-N
MW580.57 g/mol
LogP7.43
Rot. Bonds8

About [1,1,1,3,3-pentafluoro-3-[[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]-dihydroxy-oxo-λ6-sulfanyl]propan-2-yl] 2-methylprop-2-enoate

[1,1,1,3,3-pentafluoro-3-[[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]-dihydroxy-oxo-λ6-sulfanyl]propan-2-yl] 2-methylprop-2-enoate (PubChem CID 123285365) has the molecular formula C25H22F6O5S2 and a molecular weight of 580.57 g/mol. Its IUPAC name is [1,1,1,3,3-pentafluoro-3-[[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]-dihydroxy-oxo-λ6-sulfanyl]propan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1,1,1,3,3-pentafluoro-3-[[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]-dihydroxy-oxo-λ6-sulfanyl]propan-2-yl] 2-methylprop-2-enoate
PubChem CID123285365
Molecular FormulaC25H22F6O5S2
Molecular Weight580.57 g/mol
Exact Mass580.08
IUPAC Name[1,1,1,3,3-pentafluoro-3-[[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]-dihydroxy-oxo-λ6-sulfanyl]propan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(O)(O)S(c1ccccc1)(c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C25H22F6O5S2/c1-17(2)22(32)36-23(24(27,28)29)25(30,31)38(33,34,35)37(19-9-5-3-6-10-19,20-11-7-4-8-12-20)21-15-13-18(26)14-16-21/h3-16,23H,1H2,2H3,(H2,33,34,35)
InChIKeyAXPXBTYCAWSYKO-UHFFFAOYSA-N
XLogP7.43
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.57
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3-pentafluoro-3-[[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]-dihydroxy-oxo-λ6-sulfanyl]propan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [1,1,1,3,3-pentafluoro-3-[[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]-dihydroxy-oxo-λ6-sulfanyl]propan-2-yl] 2-methylprop-2-enoate (CID 123285365) is [1,1,1,3,3-pentafluoro-3-[[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]-dihydroxy-oxo-λ6-sulfanyl]propan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1,1,1,3,3-pentafluoro-3-[[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]-dihydroxy-oxo-λ6-sulfanyl]propan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1,1,1,3,3-pentafluoro-3-[[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]-dihydroxy-oxo-λ6-sulfanyl]propan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(O)(O)S(c1ccccc1)(c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of [1,1,1,3,3-pentafluoro-3-[[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]-dihydroxy-oxo-λ6-sulfanyl]propan-2-yl] 2-methylprop-2-enoate?
The InChIKey is AXPXBTYCAWSYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F6O5S2/c1-17(2)22(32)36-23(24(27,28)29)25(30,31)38(33,34,35)37(19-9-5-3-6-10-19,20-11-7-4-8-12-20)21-15-13-18(26)14-16-21/h3-16,23H,1H2,2H3,(H2,33,34,35).
What are the key properties of [1,1,1,3,3-pentafluoro-3-[[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]-dihydroxy-oxo-λ6-sulfanyl]propan-2-yl] 2-methylprop-2-enoate?
[1,1,1,3,3-pentafluoro-3-[[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]-dihydroxy-oxo-λ6-sulfanyl]propan-2-yl] 2-methylprop-2-enoate has a molecular weight of 580.57 g/mol, XLogP of 7.43, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3-pentafluoro-3-[[(4-fluorophenyl)-diphenyl-λ4-sulfanyl]-dihydroxy-oxo-λ6-sulfanyl]propan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 123285365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).