1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methyl(diphenyl)sulfanium

C26H30F2O5S2 — CID 157358369

IUPAC1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methyl(diphenyl)sulfanium
SMILESC[S+](c1ccccc1)c1ccccc1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)SOO[O-]
InChIInChI=1S/C13H18F2O5S.C13H13S/c14-13(15,21-20-19-17)11(16)18-7-12-4-8-1-9(5-12)3-10(2-8)6-12;1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h8-10,17H,1-7H2;2-11H,1H3/q;+1/p-1
InChIKeyBIIUXLUSTKFBJW-UHFFFAOYSA-M
MW524.65 g/mol
LogP5.56
Rot. Bonds8

About 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methyl(diphenyl)sulfanium

1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methyl(diphenyl)sulfanium (PubChem CID 157358369) has the molecular formula C26H30F2O5S2 and a molecular weight of 524.65 g/mol. Its IUPAC name is 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methyl(diphenyl)sulfanium.

Molecular Properties

Compound Name1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methyl(diphenyl)sulfanium
PubChem CID157358369
Molecular FormulaC26H30F2O5S2
Molecular Weight524.65 g/mol
Exact Mass524.15
IUPAC Name1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methyl(diphenyl)sulfanium
SMILESC[S+](c1ccccc1)c1ccccc1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)SOO[O-]
InChIInChI=1S/C13H18F2O5S.C13H13S/c14-13(15,21-20-19-17)11(16)18-7-12-4-8-1-9(5-12)3-10(2-8)6-12;1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h8-10,17H,1-7H2;2-11H,1H3/q;+1/p-1
InChIKeyBIIUXLUSTKFBJW-UHFFFAOYSA-M
XLogP5.56
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.65
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methyl(diphenyl)sulfanium with MolForge

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

Launch Full Analysis

Related Compounds

Triphenylsulfonium (3-hydroxytricyclo[3.3.1.13,7]decane-1-methoxycarbonyl)difluoromethane sulfonate
CID 75607088
5,5-Difluoro-5-(phenylsulfonyl)pentyl (3r,5r,7r)-adamantane-1-carboxylate
CID 163297694
Adamantane;1,1-difluoro-2-methoxy-2-oxoethanesulfonate;triphenylsulfanium
CID 21111911
Triphenylsulfonium 2-(1-adamantanecarbonyloxy)-1,1-difluoroethanesulfonate
CID 25229891
Triphenylsulfonium ((1-adamantyl)methoxycarbonyl)difluoromethanesulfonate
CID 44224732
1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonate;triphenylsulfanium
CID 51050702
[[2-(1-Adamantylmethoxy)-1,1-difluoro-2-oxoethyl]-oxido-oxo-phenyl-lambda6-sulfanyl]oxy-diphenylsulfanium
CID 58112884
TPS-3-OH-Ad-DFMS
CID 66524228
1-Adamantylmethyl 2,2-difluoro-3-(triphenyl-lambda4-sulfanyl)propanoate
CID 66899081
[2,2-Difluoro-1-(triphenyl-lambda4-sulfanyl)ethyl] adamantane-1-carboxylate
CID 67529873
Triphenylsulfonium 2-(4-adamantanone-1-carbonyloxy)-1,1-difluoroethanesulfonate
CID 86632757
3-(1-Adamantanecarbonyl)oxy-1,1-bis(trifluoromethanesulfonyl)butane triphenylsulfonium salt
CID 86652132

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methyl(diphenyl)sulfanium?
The IUPAC name of 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methyl(diphenyl)sulfanium (CID 157358369) is 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methyl(diphenyl)sulfanium.
What is the SMILES notation for 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methyl(diphenyl)sulfanium?
The canonical SMILES for 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methyl(diphenyl)sulfanium is C[S+](c1ccccc1)c1ccccc1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)SOO[O-].
What is the InChIKey of 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methyl(diphenyl)sulfanium?
The InChIKey is BIIUXLUSTKFBJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18F2O5S.C13H13S/c14-13(15,21-20-19-17)11(16)18-7-12-4-8-1-9(5-12)3-10(2-8)6-12;1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h8-10,17H,1-7H2;2-11H,1H3/q;+1/p-1.
What are the key properties of 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methyl(diphenyl)sulfanium?
1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methyl(diphenyl)sulfanium has a molecular weight of 524.65 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methyl(diphenyl)sulfanium is sourced from PubChem (CID 157358369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).