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

C32H31F5O5S2 — CID 87118509

IUPAC[1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] adamantane-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H31F5O5S2/c33-31(34,35)28(41-29(38)30-19-22-16-23(20-30)18-24(17-22)21-30)32(36,37)44(39,40)42-43(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-15,22-24,28H,16-21H2
InChIKeySOBLKHHXCVKFGW-UHFFFAOYSA-N
MW654.72 g/mol
LogP8.51
Rot. Bonds9

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

[1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] adamantane-1-carboxylate (PubChem CID 87118509) has the molecular formula C32H31F5O5S2 and a molecular weight of 654.72 g/mol. Its IUPAC name is [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] adamantane-1-carboxylate
PubChem CID87118509
Molecular FormulaC32H31F5O5S2
Molecular Weight654.72 g/mol
Exact Mass654.15
IUPAC Name[1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] adamantane-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H31F5O5S2/c33-31(34,35)28(41-29(38)30-19-22-16-23(20-30)18-24(17-22)21-30)32(36,37)44(39,40)42-43(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-15,22-24,28H,16-21H2
InChIKeySOBLKHHXCVKFGW-UHFFFAOYSA-N
XLogP8.51
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.72
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] adamantane-1-carboxylate?
The IUPAC name of [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] adamantane-1-carboxylate (CID 87118509) is [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] adamantane-1-carboxylate.
What is the SMILES notation for [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] adamantane-1-carboxylate?
The canonical SMILES for [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] adamantane-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] adamantane-1-carboxylate?
The InChIKey is SOBLKHHXCVKFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F5O5S2/c33-31(34,35)28(41-29(38)30-19-22-16-23(20-30)18-24(17-22)21-30)32(36,37)44(39,40)42-43(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-15,22-24,28H,16-21H2.
What are the key properties of [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] adamantane-1-carboxylate?
[1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] adamantane-1-carboxylate has a molecular weight of 654.72 g/mol, XLogP of 8.51, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] adamantane-1-carboxylate is sourced from PubChem (CID 87118509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).