1-adamantylmethyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate

C31H32F2O5S2 — CID 87181407

IUPAC1-adamantylmethyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H32F2O5S2/c32-31(33,29(34)37-22-30-19-23-16-24(20-30)18-25(17-23)21-30)40(35,36)38-39(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-15,23-25H,16-22H2
InChIKeyOHUOSAOPMYZXRH-UHFFFAOYSA-N
MW586.72 g/mol
LogP7.58
Rot. Bonds9

About 1-adamantylmethyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate

1-adamantylmethyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate (PubChem CID 87181407) has the molecular formula C31H32F2O5S2 and a molecular weight of 586.72 g/mol. Its IUPAC name is 1-adamantylmethyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate.

Molecular Properties

Compound Name1-adamantylmethyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate
PubChem CID87181407
Molecular FormulaC31H32F2O5S2
Molecular Weight586.72 g/mol
Exact Mass586.17
IUPAC Name1-adamantylmethyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H32F2O5S2/c32-31(33,29(34)37-22-30-19-23-16-24(20-30)18-25(17-23)21-30)40(35,36)38-39(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-15,23-25H,16-22H2
InChIKeyOHUOSAOPMYZXRH-UHFFFAOYSA-N
XLogP7.58
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.72
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
The IUPAC name of 1-adamantylmethyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate (CID 87181407) is 1-adamantylmethyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate.
What is the SMILES notation for 1-adamantylmethyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
The canonical SMILES for 1-adamantylmethyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate is O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-adamantylmethyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
The InChIKey is OHUOSAOPMYZXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2O5S2/c32-31(33,29(34)37-22-30-19-23-16-24(20-30)18-25(17-23)21-30)40(35,36)38-39(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-15,23-25H,16-22H2.
What are the key properties of 1-adamantylmethyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?
1-adamantylmethyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate has a molecular weight of 586.72 g/mol, XLogP of 7.58, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate is sourced from PubChem (CID 87181407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).