[3,3,4,4-tetrafluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] 2-methylprop-2-enoate

C26H24F4O5S2 — CID 87083647

IUPAC[3,3,4,4-tetrafluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H24F4O5S2/c1-20(2)24(31)34-19-18-25(27,28)26(29,30)37(32,33)35-36(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17H,1,18-19H2,2H3
InChIKeyKJSKMNQGZKRMKV-UHFFFAOYSA-N
MW556.60 g/mol
LogP6.97
Rot. Bonds11

About [3,3,4,4-tetrafluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] 2-methylprop-2-enoate

[3,3,4,4-tetrafluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] 2-methylprop-2-enoate (PubChem CID 87083647) has the molecular formula C26H24F4O5S2 and a molecular weight of 556.60 g/mol. Its IUPAC name is [3,3,4,4-tetrafluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3,3,4,4-tetrafluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] 2-methylprop-2-enoate
PubChem CID87083647
Molecular FormulaC26H24F4O5S2
Molecular Weight556.60 g/mol
Exact Mass556.10
IUPAC Name[3,3,4,4-tetrafluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H24F4O5S2/c1-20(2)24(31)34-19-18-25(27,28)26(29,30)37(32,33)35-36(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17H,1,18-19H2,2H3
InChIKeyKJSKMNQGZKRMKV-UHFFFAOYSA-N
XLogP6.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.60
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,3,4,4-tetrafluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] 2-methylprop-2-enoate?
The IUPAC name of [3,3,4,4-tetrafluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] 2-methylprop-2-enoate (CID 87083647) is [3,3,4,4-tetrafluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3,3,4,4-tetrafluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] 2-methylprop-2-enoate?
The canonical SMILES for [3,3,4,4-tetrafluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [3,3,4,4-tetrafluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] 2-methylprop-2-enoate?
The InChIKey is KJSKMNQGZKRMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4O5S2/c1-20(2)24(31)34-19-18-25(27,28)26(29,30)37(32,33)35-36(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17H,1,18-19H2,2H3.
What are the key properties of [3,3,4,4-tetrafluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] 2-methylprop-2-enoate?
[3,3,4,4-tetrafluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] 2-methylprop-2-enoate has a molecular weight of 556.60 g/mol, XLogP of 6.97, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,4,4-tetrafluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] 2-methylprop-2-enoate is sourced from PubChem (CID 87083647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).