(4-oxo-1-adamantyl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate

C30H28F2O6S2 — CID 87263664

IUPAC(4-oxo-1-adamantyl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate
SMILESO=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)(C3)C2
InChIInChI=1S/C30H28F2O6S2/c31-30(32,28(34)37-29-18-21-16-22(19-29)27(33)23(17-21)20-29)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/h1-15,21-23H,16-20H2
InChIKeyXWPKDTUZECEIFX-UHFFFAOYSA-N
MW586.68 g/mol
LogP6.51
Rot. Bonds8

About (4-oxo-1-adamantyl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate

(4-oxo-1-adamantyl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate (PubChem CID 87263664) has the molecular formula C30H28F2O6S2 and a molecular weight of 586.68 g/mol. Its IUPAC name is (4-oxo-1-adamantyl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate.

Molecular Properties

Compound Name(4-oxo-1-adamantyl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate
PubChem CID87263664
Molecular FormulaC30H28F2O6S2
Molecular Weight586.68 g/mol
Exact Mass586.13
IUPAC Name(4-oxo-1-adamantyl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate
SMILESO=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)(C3)C2
InChIInChI=1S/C30H28F2O6S2/c31-30(32,28(34)37-29-18-21-16-22(19-29)27(33)23(17-21)20-29)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/h1-15,21-23H,16-20H2
InChIKeyXWPKDTUZECEIFX-UHFFFAOYSA-N
XLogP6.51
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.68
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4-oxo-1-adamantyl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1-adamantyl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
The IUPAC name of (4-oxo-1-adamantyl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate (CID 87263664) is (4-oxo-1-adamantyl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate.
What is the SMILES notation for (4-oxo-1-adamantyl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
The canonical SMILES for (4-oxo-1-adamantyl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate is O=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)(C3)C2.
What is the InChIKey of (4-oxo-1-adamantyl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
The InChIKey is XWPKDTUZECEIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2O6S2/c31-30(32,28(34)37-29-18-21-16-22(19-29)27(33)23(17-21)20-29)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/h1-15,21-23H,16-20H2.
What are the key properties of (4-oxo-1-adamantyl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
(4-oxo-1-adamantyl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate has a molecular weight of 586.68 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1-adamantyl) 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate is sourced from PubChem (CID 87263664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).