[5,5,6,6-tetrafluoro-6-(triphenyl-λ4-sulfanyl)oxysulfonylhexyl] adamantane-1-carboxylate

C35H38F4O5S2 — CID 87119661

IUPAC[5,5,6,6-tetrafluoro-6-(triphenyl-λ4-sulfanyl)oxysulfonylhexyl] adamantane-1-carboxylate
SMILESO=C(OCCCCC(F)(F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C35H38F4O5S2/c36-34(37,18-10-11-19-43-32(40)33-23-26-20-27(24-33)22-28(21-26)25-33)35(38,39)46(41,42)44-45(29-12-4-1-5-13-29,30-14-6-2-7-15-30)31-16-8-3-9-17-31/h1-9,12-17,26-28H,10-11,18-25H2
InChIKeyPDOGOGZLPYDWEE-UHFFFAOYSA-N
MW678.81 g/mol
LogP9.39
Rot. Bonds13

About [5,5,6,6-tetrafluoro-6-(triphenyl-λ4-sulfanyl)oxysulfonylhexyl] adamantane-1-carboxylate

[5,5,6,6-tetrafluoro-6-(triphenyl-λ4-sulfanyl)oxysulfonylhexyl] adamantane-1-carboxylate (PubChem CID 87119661) has the molecular formula C35H38F4O5S2 and a molecular weight of 678.81 g/mol. Its IUPAC name is [5,5,6,6-tetrafluoro-6-(triphenyl-λ4-sulfanyl)oxysulfonylhexyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[5,5,6,6-tetrafluoro-6-(triphenyl-λ4-sulfanyl)oxysulfonylhexyl] adamantane-1-carboxylate
PubChem CID87119661
Molecular FormulaC35H38F4O5S2
Molecular Weight678.81 g/mol
Exact Mass678.21
IUPAC Name[5,5,6,6-tetrafluoro-6-(triphenyl-λ4-sulfanyl)oxysulfonylhexyl] adamantane-1-carboxylate
SMILESO=C(OCCCCC(F)(F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C35H38F4O5S2/c36-34(37,18-10-11-19-43-32(40)33-23-26-20-27(24-33)22-28(21-26)25-33)35(38,39)46(41,42)44-45(29-12-4-1-5-13-29,30-14-6-2-7-15-30)31-16-8-3-9-17-31/h1-9,12-17,26-28H,10-11,18-25H2
InChIKeyPDOGOGZLPYDWEE-UHFFFAOYSA-N
XLogP9.39
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.81
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5,5,6,6-tetrafluoro-6-(triphenyl-λ4-sulfanyl)oxysulfonylhexyl] adamantane-1-carboxylate?
The IUPAC name of [5,5,6,6-tetrafluoro-6-(triphenyl-λ4-sulfanyl)oxysulfonylhexyl] adamantane-1-carboxylate (CID 87119661) is [5,5,6,6-tetrafluoro-6-(triphenyl-λ4-sulfanyl)oxysulfonylhexyl] adamantane-1-carboxylate.
What is the SMILES notation for [5,5,6,6-tetrafluoro-6-(triphenyl-λ4-sulfanyl)oxysulfonylhexyl] adamantane-1-carboxylate?
The canonical SMILES for [5,5,6,6-tetrafluoro-6-(triphenyl-λ4-sulfanyl)oxysulfonylhexyl] adamantane-1-carboxylate is O=C(OCCCCC(F)(F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [5,5,6,6-tetrafluoro-6-(triphenyl-λ4-sulfanyl)oxysulfonylhexyl] adamantane-1-carboxylate?
The InChIKey is PDOGOGZLPYDWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F4O5S2/c36-34(37,18-10-11-19-43-32(40)33-23-26-20-27(24-33)22-28(21-26)25-33)35(38,39)46(41,42)44-45(29-12-4-1-5-13-29,30-14-6-2-7-15-30)31-16-8-3-9-17-31/h1-9,12-17,26-28H,10-11,18-25H2.
What are the key properties of [5,5,6,6-tetrafluoro-6-(triphenyl-λ4-sulfanyl)oxysulfonylhexyl] adamantane-1-carboxylate?
[5,5,6,6-tetrafluoro-6-(triphenyl-λ4-sulfanyl)oxysulfonylhexyl] adamantane-1-carboxylate has a molecular weight of 678.81 g/mol, XLogP of 9.39, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5,6,6-tetrafluoro-6-(triphenyl-λ4-sulfanyl)oxysulfonylhexyl] adamantane-1-carboxylate is sourced from PubChem (CID 87119661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).