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

C14H21F2O5S- — CID 59440608

IUPAC1-[(2,2-difluoro-2-oxidoperoxysulfanylethoxy)methyl]-3-methoxyadamantane
SMILESCOC12CC3CC(CC(COCC(F)(F)SOO[O-])(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/p-1
InChIKeyODWXVODSGYHFCJ-UHFFFAOYSA-M
MW339.38 g/mol
LogP2.45
Rot. Bonds8

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

1-[(2,2-difluoro-2-oxidoperoxysulfanylethoxy)methyl]-3-methoxyadamantane (PubChem CID 59440608) has the molecular formula C14H21F2O5S- and a molecular weight of 339.38 g/mol. Its IUPAC name is 1-[(2,2-difluoro-2-oxidoperoxysulfanylethoxy)methyl]-3-methoxyadamantane.

Molecular Properties

Compound Name1-[(2,2-difluoro-2-oxidoperoxysulfanylethoxy)methyl]-3-methoxyadamantane
PubChem CID59440608
Molecular FormulaC14H21F2O5S-
Molecular Weight339.38 g/mol
Exact Mass339.11
IUPAC Name1-[(2,2-difluoro-2-oxidoperoxysulfanylethoxy)methyl]-3-methoxyadamantane
SMILESCOC12CC3CC(CC(COCC(F)(F)SOO[O-])(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/p-1
InChIKeyODWXVODSGYHFCJ-UHFFFAOYSA-M
XLogP2.45
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.45
H-Bond Donors ≤ 50
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-(trioxidanylsulfanyl)ethoxy]methyl]-3-methoxyadamantane
CID 59440609
1-[[2,2-difluoro-2-(trioxidanylsulfanyl)ethoxy]methyl]-3-ethoxy-5-methoxyadamantane
CID 59440643
5-[(2,2-difluoro-2-oxidoperoxysulfanylethoxy)methyl]adamantan-2-ol
CID 59602078
(3-methoxy-1-adamantyl)methyl acetate
CID 118908215
1-(2,2-difluoroethoxymethyl)-3-ethoxyadamantane
CID 58225954
sodium 4-[1-[[3-(2,2-difluoro-2-oxidoperoxysulfanylethyl)-1-adamantyl]methoxy]ethoxy]butyl 2-methylprop-2-enoate
CID 140866198
[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,3,3,3-tetrafluoro-2-oxidoperoxysulfanylpropanoate
CID 59814175
2-[[3-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonate;bis(triphenylsulfanium)
CID 160810744
3-[(3-methoxy-1-adamantyl)methoxymethyl]benzaldehyde
CID 122475955
N-(1-adamantylmethyl)-1,1-difluoro-1-oxidoperoxysulfanylmethanesulfonamide
CID 58961970
1,1-difluoro-2-[[3-(methoxymethoxy)-1-adamantyl]methoxy]-2-oxoethanesulfinic acid
CID 167141191
[3-(methoxymethyl)-1-adamantyl] acetate
CID 177115329

Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-difluoro-2-oxidoperoxysulfanylethoxy)methyl]-3-methoxyadamantane?
The IUPAC name of 1-[(2,2-difluoro-2-oxidoperoxysulfanylethoxy)methyl]-3-methoxyadamantane (CID 59440608) is 1-[(2,2-difluoro-2-oxidoperoxysulfanylethoxy)methyl]-3-methoxyadamantane.
What is the SMILES notation for 1-[(2,2-difluoro-2-oxidoperoxysulfanylethoxy)methyl]-3-methoxyadamantane?
The canonical SMILES for 1-[(2,2-difluoro-2-oxidoperoxysulfanylethoxy)methyl]-3-methoxyadamantane is COC12CC3CC(CC(COCC(F)(F)SOO[O-])(C3)C1)C2.
What is the InChIKey of 1-[(2,2-difluoro-2-oxidoperoxysulfanylethoxy)methyl]-3-methoxyadamantane?
The InChIKey is ODWXVODSGYHFCJ-UHFFFAOYSA-M. 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/p-1.
What are the key properties of 1-[(2,2-difluoro-2-oxidoperoxysulfanylethoxy)methyl]-3-methoxyadamantane?
1-[(2,2-difluoro-2-oxidoperoxysulfanylethoxy)methyl]-3-methoxyadamantane has a molecular weight of 339.38 g/mol, XLogP of 2.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-difluoro-2-oxidoperoxysulfanylethoxy)methyl]-3-methoxyadamantane is sourced from PubChem (CID 59440608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).