[3-[[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxymethyl]-1-adamantyl]methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate

C22H32F2O8S — CID 59171081

IUPAC[3-[[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxymethyl]-1-adamantyl]methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate
SMILESO=C(OCC12CC3CC(C1)CC(COC(=O)C(F)(F)SOOO)(C3)C2)C1CCC(CO)CC1
InChIInChI=1S/C22H32F2O8S/c23-22(24,33-32-31-28)19(27)30-13-21-8-15-5-16(9-21)7-20(6-15,11-21)12-29-18(26)17-3-1-14(10-25)2-4-17/h14-17,25,28H,1-13H2
InChIKeyLWQHOTACHJWCDJ-UHFFFAOYSA-N
MW494.55 g/mol
LogP4.12
Rot. Bonds10

About [3-[[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxymethyl]-1-adamantyl]methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate

[3-[[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxymethyl]-1-adamantyl]methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate (PubChem CID 59171081) has the molecular formula C22H32F2O8S and a molecular weight of 494.55 g/mol. Its IUPAC name is [3-[[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxymethyl]-1-adamantyl]methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[3-[[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxymethyl]-1-adamantyl]methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate
PubChem CID59171081
Molecular FormulaC22H32F2O8S
Molecular Weight494.55 g/mol
Exact Mass494.18
IUPAC Name[3-[[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxymethyl]-1-adamantyl]methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate
SMILESO=C(OCC12CC3CC(C1)CC(COC(=O)C(F)(F)SOOO)(C3)C2)C1CCC(CO)CC1
InChIInChI=1S/C22H32F2O8S/c23-22(24,33-32-31-28)19(27)30-13-21-8-15-5-16(9-21)7-20(6-15,11-21)12-29-18(26)17-3-1-14(10-25)2-4-17/h14-17,25,28H,1-13H2
InChIKeyLWQHOTACHJWCDJ-UHFFFAOYSA-N
XLogP4.12
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxymethyl]-1-adamantyl]methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate?
The IUPAC name of [3-[[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxymethyl]-1-adamantyl]methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate (CID 59171081) is [3-[[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxymethyl]-1-adamantyl]methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [3-[[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxymethyl]-1-adamantyl]methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate?
The canonical SMILES for [3-[[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxymethyl]-1-adamantyl]methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate is O=C(OCC12CC3CC(C1)CC(COC(=O)C(F)(F)SOOO)(C3)C2)C1CCC(CO)CC1.
What is the InChIKey of [3-[[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxymethyl]-1-adamantyl]methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate?
The InChIKey is LWQHOTACHJWCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2O8S/c23-22(24,33-32-31-28)19(27)30-13-21-8-15-5-16(9-21)7-20(6-15,11-21)12-29-18(26)17-3-1-14(10-25)2-4-17/h14-17,25,28H,1-13H2.
What are the key properties of [3-[[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxymethyl]-1-adamantyl]methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate?
[3-[[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxymethyl]-1-adamantyl]methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate has a molecular weight of 494.55 g/mol, XLogP of 4.12, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxymethyl]-1-adamantyl]methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 59171081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).