[1,1,1-trifluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] adamantane-1-carboxylate

C32H33F3O5S2 — CID 118646748

IUPAC[1,1,1-trifluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] adamantane-1-carboxylate
SMILESO=C(OC(CS(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H33F3O5S2/c33-32(34,35)29(39-30(36)31-19-23-16-24(20-31)18-25(17-23)21-31)22-41(37,38)40-42(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-15,23-25,29H,16-22H2
InChIKeyRJVODRNGUPYEMJ-UHFFFAOYSA-N
MW618.74 g/mol
LogP7.92
Rot. Bonds9

About [1,1,1-trifluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] adamantane-1-carboxylate

[1,1,1-trifluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] adamantane-1-carboxylate (PubChem CID 118646748) has the molecular formula C32H33F3O5S2 and a molecular weight of 618.74 g/mol. Its IUPAC name is [1,1,1-trifluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[1,1,1-trifluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] adamantane-1-carboxylate
PubChem CID118646748
Molecular FormulaC32H33F3O5S2
Molecular Weight618.74 g/mol
Exact Mass618.17
IUPAC Name[1,1,1-trifluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] adamantane-1-carboxylate
SMILESO=C(OC(CS(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H33F3O5S2/c33-32(34,35)29(39-30(36)31-19-23-16-24(20-31)18-25(17-23)21-31)22-41(37,38)40-42(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-15,23-25,29H,16-22H2
InChIKeyRJVODRNGUPYEMJ-UHFFFAOYSA-N
XLogP7.92
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.74
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] adamantane-1-carboxylate?
The IUPAC name of [1,1,1-trifluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] adamantane-1-carboxylate (CID 118646748) is [1,1,1-trifluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] adamantane-1-carboxylate.
What is the SMILES notation for [1,1,1-trifluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] adamantane-1-carboxylate?
The canonical SMILES for [1,1,1-trifluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] adamantane-1-carboxylate is O=C(OC(CS(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [1,1,1-trifluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] adamantane-1-carboxylate?
The InChIKey is RJVODRNGUPYEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3O5S2/c33-32(34,35)29(39-30(36)31-19-23-16-24(20-31)18-25(17-23)21-31)22-41(37,38)40-42(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-15,23-25,29H,16-22H2.
What are the key properties of [1,1,1-trifluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] adamantane-1-carboxylate?
[1,1,1-trifluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] adamantane-1-carboxylate has a molecular weight of 618.74 g/mol, XLogP of 7.92, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] adamantane-1-carboxylate is sourced from PubChem (CID 118646748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).