ethyl 3-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-1,4-dioxaspiro[4.5]decane-8-carboxylate

C31H32F4O7S2 — CID 155631882

IUPACethyl 3-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)C1CCC2(CC1)OCC(C(F)(F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)O2
InChIInChI=1S/C31H32F4O7S2/c1-2-39-28(36)23-18-20-29(21-19-23)40-22-27(41-29)30(32,33)31(34,35)44(37,38)42-43(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-17,23,27H,2,18-22H2,1H3
InChIKeyFAMAYZVSYTWZKQ-UHFFFAOYSA-N
MW656.72 g/mol
LogP7.32
Rot. Bonds10

About ethyl 3-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-1,4-dioxaspiro[4.5]decane-8-carboxylate

ethyl 3-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-1,4-dioxaspiro[4.5]decane-8-carboxylate (PubChem CID 155631882) has the molecular formula C31H32F4O7S2 and a molecular weight of 656.72 g/mol. Its IUPAC name is ethyl 3-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-1,4-dioxaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-1,4-dioxaspiro[4.5]decane-8-carboxylate
PubChem CID155631882
Molecular FormulaC31H32F4O7S2
Molecular Weight656.72 g/mol
Exact Mass656.15
IUPAC Nameethyl 3-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)C1CCC2(CC1)OCC(C(F)(F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)O2
InChIInChI=1S/C31H32F4O7S2/c1-2-39-28(36)23-18-20-29(21-19-23)40-22-27(41-29)30(32,33)31(34,35)44(37,38)42-43(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-17,23,27H,2,18-22H2,1H3
InChIKeyFAMAYZVSYTWZKQ-UHFFFAOYSA-N
XLogP7.32
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.72
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The IUPAC name of ethyl 3-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-1,4-dioxaspiro[4.5]decane-8-carboxylate (CID 155631882) is ethyl 3-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-1,4-dioxaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for ethyl 3-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for ethyl 3-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-1,4-dioxaspiro[4.5]decane-8-carboxylate is CCOC(=O)C1CCC2(CC1)OCC(C(F)(F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)O2.
What is the InChIKey of ethyl 3-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The InChIKey is FAMAYZVSYTWZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F4O7S2/c1-2-39-28(36)23-18-20-29(21-19-23)40-22-27(41-29)30(32,33)31(34,35)44(37,38)42-43(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-17,23,27H,2,18-22H2,1H3.
What are the key properties of ethyl 3-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-1,4-dioxaspiro[4.5]decane-8-carboxylate?
ethyl 3-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-1,4-dioxaspiro[4.5]decane-8-carboxylate has a molecular weight of 656.72 g/mol, XLogP of 7.32, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1,1,2,2-tetrafluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylethyl]-1,4-dioxaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 155631882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).