[2-(adamantane-1-carbonyloxy)-1,1-difluoroethyl]sulfonyl-(4-diphenylsulfoniophenoxy)sulfonylazanide

C31H31F2NO7S3 — CID 140753276

IUPAC[2-(adamantane-1-carbonyloxy)-1,1-difluoroethyl]sulfonyl-(4-diphenylsulfoniophenoxy)sulfonylazanide
SMILESO=C(OCC(F)(F)S(=O)(=O)[N-]S(=O)(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C31H31F2NO7S3/c32-31(33,21-40-29(35)30-18-22-15-23(19-30)17-24(16-22)20-30)43(36,37)34-44(38,39)41-25-11-13-28(14-12-25)42(26-7-3-1-4-8-26)27-9-5-2-6-10-27/h1-14,22-24H,15-21H2
InChIKeyVJNAUXIWFHVAIA-UHFFFAOYSA-N
MW663.79 g/mol
LogP6.46
Rot. Bonds11

About [2-(adamantane-1-carbonyloxy)-1,1-difluoroethyl]sulfonyl-(4-diphenylsulfoniophenoxy)sulfonylazanide

[2-(adamantane-1-carbonyloxy)-1,1-difluoroethyl]sulfonyl-(4-diphenylsulfoniophenoxy)sulfonylazanide (PubChem CID 140753276) has the molecular formula C31H31F2NO7S3 and a molecular weight of 663.79 g/mol. Its IUPAC name is [2-(adamantane-1-carbonyloxy)-1,1-difluoroethyl]sulfonyl-(4-diphenylsulfoniophenoxy)sulfonylazanide.

Molecular Properties

Compound Name[2-(adamantane-1-carbonyloxy)-1,1-difluoroethyl]sulfonyl-(4-diphenylsulfoniophenoxy)sulfonylazanide
PubChem CID140753276
Molecular FormulaC31H31F2NO7S3
Molecular Weight663.79 g/mol
Exact Mass663.12
IUPAC Name[2-(adamantane-1-carbonyloxy)-1,1-difluoroethyl]sulfonyl-(4-diphenylsulfoniophenoxy)sulfonylazanide
SMILESO=C(OCC(F)(F)S(=O)(=O)[N-]S(=O)(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C31H31F2NO7S3/c32-31(33,21-40-29(35)30-18-22-15-23(19-30)17-24(16-22)20-30)43(36,37)34-44(38,39)41-25-11-13-28(14-12-25)42(26-7-3-1-4-8-26)27-9-5-2-6-10-27/h1-14,22-24H,15-21H2
InChIKeyVJNAUXIWFHVAIA-UHFFFAOYSA-N
XLogP6.46
TPSA117.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.79
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

[4-[Bis[4-(adamantane-1-carbonyloxy)phenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenyl] adamantane-1-carboxylate
CID 14848575
Trifluoromethanesulfonate;tris[4-(adamantane-1-carbonyloxy)phenyl]sulfanium
CID 19813737
Triphenylsulfonium 2-(1-adamantanecarbonyloxy)-1,1-difluoroethanesulfonate
CID 25229891
Trifluoromethylsulfonyl-[tris[4-(adamantane-1-carbonyloxy)phenyl]-lambda4-sulfanyl]oxidanium
CID 57004424
2-(1-Adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyloxy)phenyl]sulfanylpropanoate
CID 58031119
2-(1-Adamantyl)propan-2-yl 3-[4-(1,1,2,2,3,3-hexafluoropentylsulfonyloxy)phenyl]sulfanylpropanoate
CID 58051965
2-(1-Adamantyl)propan-2-yl 3-[4-(1,1-difluoroprop-1-en-2-ylsulfonyloxy)phenyl]sulfanylpropanoate
CID 58108251
Bicyclo[2.2.1]heptane-2-carboxylic acid-2,2-difluoro-2-sulfo-ethyl ester diphenyl-4-hydroxyphenylsulfonium salt
CID 86642222
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;diphenyl-(4-prop-2-enoyloxyphenyl)sulfanium
CID 87298883
[1-[Diphenyl-(4-prop-2-enoyloxyphenyl)-lambda4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
CID 87298885
Adamantane-1-carboxylic acid-2,2-difluoro-2-sulfo-ethyl ester diphenyl-4-hydroxyphenylsulfonium salt
CID 87529619
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium
CID 87529620

Frequently Asked Questions

What is the IUPAC name of [2-(adamantane-1-carbonyloxy)-1,1-difluoroethyl]sulfonyl-(4-diphenylsulfoniophenoxy)sulfonylazanide?
The IUPAC name of [2-(adamantane-1-carbonyloxy)-1,1-difluoroethyl]sulfonyl-(4-diphenylsulfoniophenoxy)sulfonylazanide (CID 140753276) is [2-(adamantane-1-carbonyloxy)-1,1-difluoroethyl]sulfonyl-(4-diphenylsulfoniophenoxy)sulfonylazanide.
What is the SMILES notation for [2-(adamantane-1-carbonyloxy)-1,1-difluoroethyl]sulfonyl-(4-diphenylsulfoniophenoxy)sulfonylazanide?
The canonical SMILES for [2-(adamantane-1-carbonyloxy)-1,1-difluoroethyl]sulfonyl-(4-diphenylsulfoniophenoxy)sulfonylazanide is O=C(OCC(F)(F)S(=O)(=O)[N-]S(=O)(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(adamantane-1-carbonyloxy)-1,1-difluoroethyl]sulfonyl-(4-diphenylsulfoniophenoxy)sulfonylazanide?
The InChIKey is VJNAUXIWFHVAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2NO7S3/c32-31(33,21-40-29(35)30-18-22-15-23(19-30)17-24(16-22)20-30)43(36,37)34-44(38,39)41-25-11-13-28(14-12-25)42(26-7-3-1-4-8-26)27-9-5-2-6-10-27/h1-14,22-24H,15-21H2.
What are the key properties of [2-(adamantane-1-carbonyloxy)-1,1-difluoroethyl]sulfonyl-(4-diphenylsulfoniophenoxy)sulfonylazanide?
[2-(adamantane-1-carbonyloxy)-1,1-difluoroethyl]sulfonyl-(4-diphenylsulfoniophenoxy)sulfonylazanide has a molecular weight of 663.79 g/mol, XLogP of 6.46, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(adamantane-1-carbonyloxy)-1,1-difluoroethyl]sulfonyl-(4-diphenylsulfoniophenoxy)sulfonylazanide is sourced from PubChem (CID 140753276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).