[2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyl-(4-diphenylsulfoniophenoxy)sulfonylazanide

C32H30F5NO7S3 — CID 140753379

IUPAC[2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyl-(4-diphenylsulfoniophenoxy)sulfonylazanide
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H30F5NO7S3/c33-31(34,35)28(44-29(39)30-18-21-15-22(19-30)17-23(16-21)20-30)32(36,37)47(40,41)38-48(42,43)45-24-11-13-27(14-12-24)46(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-14,21-23,28H,15-20H2
InChIKeyOTDXFJZZKONYAF-UHFFFAOYSA-N
MW731.78 g/mol
LogP7.39
Rot. Bonds11

About [2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyl-(4-diphenylsulfoniophenoxy)sulfonylazanide

[2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyl-(4-diphenylsulfoniophenoxy)sulfonylazanide (PubChem CID 140753379) has the molecular formula C32H30F5NO7S3 and a molecular weight of 731.78 g/mol. Its IUPAC name is [2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyl-(4-diphenylsulfoniophenoxy)sulfonylazanide.

Molecular Properties

Compound Name[2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyl-(4-diphenylsulfoniophenoxy)sulfonylazanide
PubChem CID140753379
Molecular FormulaC32H30F5NO7S3
Molecular Weight731.78 g/mol
Exact Mass731.11
IUPAC Name[2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyl-(4-diphenylsulfoniophenoxy)sulfonylazanide
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H30F5NO7S3/c33-31(34,35)28(44-29(39)30-18-21-15-22(19-30)17-23(16-21)20-30)32(36,37)47(40,41)38-48(42,43)45-24-11-13-27(14-12-24)46(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-14,21-23,28H,15-20H2
InChIKeyOTDXFJZZKONYAF-UHFFFAOYSA-N
XLogP7.39
TPSA117.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.78
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyl-(4-diphenylsulfoniophenoxy)sulfonylazanide with MolForge

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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
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
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;triphenylsulfanium
CID 87118508
[1,1,1,3,3-Pentafluoro-3-(triphenyl-lambda4-sulfanyl)oxysulfonylpropan-2-yl] adamantane-1-carboxylate
CID 87118509
6-(Adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium
CID 87119659
3-(Adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium
CID 87126245
[4,4-Bis(trifluoromethylsulfonyl)-4-(triphenyl-lambda4-sulfanyl)butan-2-yl] adamantane-1-carboxylate
CID 87246900
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;diphenyl-(4-prop-2-enoyloxyphenyl)sulfanium
CID 87298883

Frequently Asked Questions

What is the IUPAC name of [2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyl-(4-diphenylsulfoniophenoxy)sulfonylazanide?
The IUPAC name of [2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyl-(4-diphenylsulfoniophenoxy)sulfonylazanide (CID 140753379) is [2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyl-(4-diphenylsulfoniophenoxy)sulfonylazanide.
What is the SMILES notation for [2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyl-(4-diphenylsulfoniophenoxy)sulfonylazanide?
The canonical SMILES for [2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyl-(4-diphenylsulfoniophenoxy)sulfonylazanide is O=C(OC(C(F)(F)F)C(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)-1,1,3,3,3-pentafluoropropyl]sulfonyl-(4-diphenylsulfoniophenoxy)sulfonylazanide?
The InChIKey is OTDXFJZZKONYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F5NO7S3/c33-31(34,35)28(44-29(39)30-18-21-15-22(19-30)17-23(16-21)20-30)32(36,37)47(40,41)38-48(42,43)45-24-11-13-27(14-12-24)46(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-14,21-23,28H,15-20H2.
What are the key properties of [2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyl-(4-diphenylsulfoniophenoxy)sulfonylazanide?
[2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyl-(4-diphenylsulfoniophenoxy)sulfonylazanide has a molecular weight of 731.78 g/mol, XLogP of 7.39, 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)-1,1,3,3,3-pentafluoropropyl]sulfonyl-(4-diphenylsulfoniophenoxy)sulfonylazanide is sourced from PubChem (CID 140753379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).