[3,3,4,4-tetrafluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] adamantane-1-carboxylate

C33H34F4O5S2 — CID 87451943

IUPAC[3,3,4,4-tetrafluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] adamantane-1-carboxylate
SMILESO=C(OCCC(F)(F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C33H34F4O5S2/c34-32(35,16-17-41-30(38)31-21-24-18-25(22-31)20-26(19-24)23-31)33(36,37)44(39,40)42-43(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-15,24-26H,16-23H2
InChIKeyDEGAAXBZXMVFME-UHFFFAOYSA-N
MW650.76 g/mol
LogP8.61
Rot. Bonds11

About [3,3,4,4-tetrafluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] adamantane-1-carboxylate

[3,3,4,4-tetrafluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] adamantane-1-carboxylate (PubChem CID 87451943) has the molecular formula C33H34F4O5S2 and a molecular weight of 650.76 g/mol. Its IUPAC name is [3,3,4,4-tetrafluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[3,3,4,4-tetrafluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] adamantane-1-carboxylate
PubChem CID87451943
Molecular FormulaC33H34F4O5S2
Molecular Weight650.76 g/mol
Exact Mass650.18
IUPAC Name[3,3,4,4-tetrafluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] adamantane-1-carboxylate
SMILESO=C(OCCC(F)(F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C33H34F4O5S2/c34-32(35,16-17-41-30(38)31-21-24-18-25(22-31)20-26(19-24)23-31)33(36,37)44(39,40)42-43(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-15,24-26H,16-23H2
InChIKeyDEGAAXBZXMVFME-UHFFFAOYSA-N
XLogP8.61
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.76
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [3,3,4,4-tetrafluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] adamantane-1-carboxylate?
The IUPAC name of [3,3,4,4-tetrafluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] adamantane-1-carboxylate (CID 87451943) is [3,3,4,4-tetrafluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] adamantane-1-carboxylate.
What is the SMILES notation for [3,3,4,4-tetrafluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] adamantane-1-carboxylate?
The canonical SMILES for [3,3,4,4-tetrafluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] adamantane-1-carboxylate is O=C(OCCC(F)(F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [3,3,4,4-tetrafluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] adamantane-1-carboxylate?
The InChIKey is DEGAAXBZXMVFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F4O5S2/c34-32(35,16-17-41-30(38)31-21-24-18-25(22-31)20-26(19-24)23-31)33(36,37)44(39,40)42-43(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-15,24-26H,16-23H2.
What are the key properties of [3,3,4,4-tetrafluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] adamantane-1-carboxylate?
[3,3,4,4-tetrafluoro-4-(triphenyl-λ4-sulfanyl)oxysulfonylbutyl] adamantane-1-carboxylate has a molecular weight of 650.76 g/mol, XLogP of 8.61, 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] adamantane-1-carboxylate is sourced from PubChem (CID 87451943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).