(3-hydroxy-1-adamantyl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate

C30H30F2O6S2 — CID 87205462

IUPAC(3-hydroxy-1-adamantyl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate
SMILESO=C(OC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H30F2O6S2/c31-30(32,27(33)37-29-19-22-16-23(20-29)18-28(34,17-22)21-29)40(35,36)38-39(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,22-23,34H,16-21H2
InChIKeyHEDXSAZVEQSONA-UHFFFAOYSA-N
MW588.69 g/mol
LogP6.45
Rot. Bonds8

About (3-hydroxy-1-adamantyl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate

(3-hydroxy-1-adamantyl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate (PubChem CID 87205462) has the molecular formula C30H30F2O6S2 and a molecular weight of 588.69 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate.

Molecular Properties

Compound Name(3-hydroxy-1-adamantyl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate
PubChem CID87205462
Molecular FormulaC30H30F2O6S2
Molecular Weight588.69 g/mol
Exact Mass588.15
IUPAC Name(3-hydroxy-1-adamantyl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate
SMILESO=C(OC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H30F2O6S2/c31-30(32,27(33)37-29-19-22-16-23(20-29)18-28(34,17-22)21-29)40(35,36)38-39(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,22-23,34H,16-21H2
InChIKeyHEDXSAZVEQSONA-UHFFFAOYSA-N
XLogP6.45
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.69
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-adamantyl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
The IUPAC name of (3-hydroxy-1-adamantyl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate (CID 87205462) is (3-hydroxy-1-adamantyl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate.
What is the SMILES notation for (3-hydroxy-1-adamantyl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
The canonical SMILES for (3-hydroxy-1-adamantyl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate is O=C(OC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3-hydroxy-1-adamantyl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
The InChIKey is HEDXSAZVEQSONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2O6S2/c31-30(32,27(33)37-29-19-22-16-23(20-29)18-28(34,17-22)21-29)40(35,36)38-39(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,22-23,34H,16-21H2.
What are the key properties of (3-hydroxy-1-adamantyl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
(3-hydroxy-1-adamantyl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate has a molecular weight of 588.69 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-adamantyl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate is sourced from PubChem (CID 87205462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).