1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]-3-methoxyadamantane

C14H22F2O5S — CID 59440609

IUPAC1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]-3-methoxyadamantane
SMILESCOC12CC3CC(CC(COCC(F)(F)SOOO)(C3)C1)C2
InChIInChI=1S/C14H22F2O5S/c1-18-13-5-10-2-11(6-13)4-12(3-10,7-13)8-19-9-14(15,16)22-21-20-17/h10-11,17H,2-9H2,1H3
InChIKeyODWXVODSGYHFCJ-UHFFFAOYSA-N
MW340.39 g/mol
LogP3.65
Rot. Bonds8

About 1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]-3-methoxyadamantane

1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]-3-methoxyadamantane (PubChem CID 59440609) has the molecular formula C14H22F2O5S and a molecular weight of 340.39 g/mol. Its IUPAC name is 1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]-3-methoxyadamantane.

Molecular Properties

Compound Name1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]-3-methoxyadamantane
PubChem CID59440609
Molecular FormulaC14H22F2O5S
Molecular Weight340.39 g/mol
Exact Mass340.12
IUPAC Name1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]-3-methoxyadamantane
SMILESCOC12CC3CC(CC(COCC(F)(F)SOOO)(C3)C1)C2
InChIInChI=1S/C14H22F2O5S/c1-18-13-5-10-2-11(6-13)4-12(3-10,7-13)8-19-9-14(15,16)22-21-20-17/h10-11,17H,2-9H2,1H3
InChIKeyODWXVODSGYHFCJ-UHFFFAOYSA-N
XLogP3.65
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

1-[(2,2-difluoro-2-oxidoperoxysulfanylethoxy)methyl]-3-methoxyadamantane
CID 59440608
1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]-3-ethoxy-5-methoxyadamantane
CID 59440643
(3-methoxy-1-adamantyl)methyl acetate
CID 118908215
5-[(2,2-difluoro-2-oxidoperoxysulfanylethoxy)methyl]adamantan-2-ol
CID 59602078
1-(2,2-difluoroethoxymethyl)-3-ethoxyadamantane
CID 58225954
1,1-difluoro-2-[[3-(methoxymethoxy)-1-adamantyl]methoxy]-2-oxoethanesulfinic acid
CID 167141191
(3-hydroxy-1-adamantyl)methyl 2,3,3,4,4,5,5,6,6,6-decafluoro-2-(trioxidanylsulfanyl)hexanoate
CID 140525095
[2,2-difluoro-2-(trioxidanylsulfanyl)ethyl] 3-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate
CID 58264812
[3-(methoxymethyl)-1-adamantyl] acetate
CID 177115329
[3-[[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxymethyl]-1-adamantyl]methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate
CID 59171081
[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 3,3,3-trifluoro-2-(trifluoromethyl)-2-(trioxidanylsulfanyl)propanoate
CID 59814326
3-[(3-methoxy-1-adamantyl)methoxymethyl]benzaldehyde
CID 122475955

Frequently Asked Questions

What is the IUPAC name of 1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]-3-methoxyadamantane?
The IUPAC name of 1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]-3-methoxyadamantane (CID 59440609) is 1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]-3-methoxyadamantane.
What is the SMILES notation for 1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]-3-methoxyadamantane?
The canonical SMILES for 1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]-3-methoxyadamantane is COC12CC3CC(CC(COCC(F)(F)SOOO)(C3)C1)C2.
What is the InChIKey of 1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]-3-methoxyadamantane?
The InChIKey is ODWXVODSGYHFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2O5S/c1-18-13-5-10-2-11(6-13)4-12(3-10,7-13)8-19-9-14(15,16)22-21-20-17/h10-11,17H,2-9H2,1H3.
What are the key properties of 1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]-3-methoxyadamantane?
1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]-3-methoxyadamantane has a molecular weight of 340.39 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]-3-methoxyadamantane is sourced from PubChem (CID 59440609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).