[5-(4-diethylsulfoniophenoxy)carbonyl-2-adamantyl]oxysulfonyl-(1,1,2,2,3,3-hexafluoro-3-propan-2-yloxysulfonylpropyl)sulfonylazanide

C27H35F6NO10S4 — CID 140753260

IUPAC[5-(4-diethylsulfoniophenoxy)carbonyl-2-adamantyl]oxysulfonyl-(1,1,2,2,3,3-hexafluoro-3-propan-2-yloxysulfonylpropyl)sulfonylazanide
SMILESCC[S+](CC)c1ccc(OC(=O)C23CC4CC(C2)C(OS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OC(C)C)C(C4)C3)cc1
InChIInChI=1S/C27H35F6NO10S4/c1-5-45(6-2)21-9-7-20(8-10-21)42-23(35)24-13-17-11-18(14-24)22(19(12-17)15-24)44-48(40,41)34-46(36,37)26(30,31)25(28,29)27(32,33)47(38,39)43-16(3)4/h7-10,16-19,22H,5-6,11-15H2,1-4H3
InChIKeyQTEWHNLWFDQSAQ-UHFFFAOYSA-N
MW775.83 g/mol
LogP5.34
Rot. Bonds15

About [5-(4-diethylsulfoniophenoxy)carbonyl-2-adamantyl]oxysulfonyl-(1,1,2,2,3,3-hexafluoro-3-propan-2-yloxysulfonylpropyl)sulfonylazanide

[5-(4-diethylsulfoniophenoxy)carbonyl-2-adamantyl]oxysulfonyl-(1,1,2,2,3,3-hexafluoro-3-propan-2-yloxysulfonylpropyl)sulfonylazanide (PubChem CID 140753260) has the molecular formula C27H35F6NO10S4 and a molecular weight of 775.83 g/mol. Its IUPAC name is [5-(4-diethylsulfoniophenoxy)carbonyl-2-adamantyl]oxysulfonyl-(1,1,2,2,3,3-hexafluoro-3-propan-2-yloxysulfonylpropyl)sulfonylazanide.

Molecular Properties

Compound Name[5-(4-diethylsulfoniophenoxy)carbonyl-2-adamantyl]oxysulfonyl-(1,1,2,2,3,3-hexafluoro-3-propan-2-yloxysulfonylpropyl)sulfonylazanide
PubChem CID140753260
Molecular FormulaC27H35F6NO10S4
Molecular Weight775.83 g/mol
Exact Mass775.10
IUPAC Name[5-(4-diethylsulfoniophenoxy)carbonyl-2-adamantyl]oxysulfonyl-(1,1,2,2,3,3-hexafluoro-3-propan-2-yloxysulfonylpropyl)sulfonylazanide
SMILESCC[S+](CC)c1ccc(OC(=O)C23CC4CC(C2)C(OS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OC(C)C)C(C4)C3)cc1
InChIInChI=1S/C27H35F6NO10S4/c1-5-45(6-2)21-9-7-20(8-10-21)42-23(35)24-13-17-11-18(14-24)22(19(12-17)15-24)44-48(40,41)34-46(36,37)26(30,31)25(28,29)27(32,33)47(38,39)43-16(3)4/h7-10,16-19,22H,5-6,11-15H2,1-4H3
InChIKeyQTEWHNLWFDQSAQ-UHFFFAOYSA-N
XLogP5.34
TPSA161.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.83
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', '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
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
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium
CID 87529620
[5-[4-(Thian-1-ium-1-yl)naphthalen-1-yl]oxycarbonyl-2-adamantyl]oxysulfonyl-(trifluoromethylsulfonyl)azanide
CID 140753278
[6-[Diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]-lambda4-sulfanyl]oxysulfonyl-5,5,6,6-tetrafluorohexyl] adamantane-1-carboxylate
CID 142711954
2-[4-(4-Diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate
CID 154594486
2-[4-(4-Diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate
CID 154594510
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium
CID 157082172
2-[2-(4-Diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate
CID 157134998
2-(Adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;bis([4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-diphenylsulfanium);[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;methylsulfonyl(trifluoromethylsulfonyl)azanide;1,1,3,3-tetrafluorobutane-1-sulfonate
CID 157368554

Frequently Asked Questions

What is the IUPAC name of [5-(4-diethylsulfoniophenoxy)carbonyl-2-adamantyl]oxysulfonyl-(1,1,2,2,3,3-hexafluoro-3-propan-2-yloxysulfonylpropyl)sulfonylazanide?
The IUPAC name of [5-(4-diethylsulfoniophenoxy)carbonyl-2-adamantyl]oxysulfonyl-(1,1,2,2,3,3-hexafluoro-3-propan-2-yloxysulfonylpropyl)sulfonylazanide (CID 140753260) is [5-(4-diethylsulfoniophenoxy)carbonyl-2-adamantyl]oxysulfonyl-(1,1,2,2,3,3-hexafluoro-3-propan-2-yloxysulfonylpropyl)sulfonylazanide.
What is the SMILES notation for [5-(4-diethylsulfoniophenoxy)carbonyl-2-adamantyl]oxysulfonyl-(1,1,2,2,3,3-hexafluoro-3-propan-2-yloxysulfonylpropyl)sulfonylazanide?
The canonical SMILES for [5-(4-diethylsulfoniophenoxy)carbonyl-2-adamantyl]oxysulfonyl-(1,1,2,2,3,3-hexafluoro-3-propan-2-yloxysulfonylpropyl)sulfonylazanide is CC[S+](CC)c1ccc(OC(=O)C23CC4CC(C2)C(OS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OC(C)C)C(C4)C3)cc1.
What is the InChIKey of [5-(4-diethylsulfoniophenoxy)carbonyl-2-adamantyl]oxysulfonyl-(1,1,2,2,3,3-hexafluoro-3-propan-2-yloxysulfonylpropyl)sulfonylazanide?
The InChIKey is QTEWHNLWFDQSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F6NO10S4/c1-5-45(6-2)21-9-7-20(8-10-21)42-23(35)24-13-17-11-18(14-24)22(19(12-17)15-24)44-48(40,41)34-46(36,37)26(30,31)25(28,29)27(32,33)47(38,39)43-16(3)4/h7-10,16-19,22H,5-6,11-15H2,1-4H3.
What are the key properties of [5-(4-diethylsulfoniophenoxy)carbonyl-2-adamantyl]oxysulfonyl-(1,1,2,2,3,3-hexafluoro-3-propan-2-yloxysulfonylpropyl)sulfonylazanide?
[5-(4-diethylsulfoniophenoxy)carbonyl-2-adamantyl]oxysulfonyl-(1,1,2,2,3,3-hexafluoro-3-propan-2-yloxysulfonylpropyl)sulfonylazanide has a molecular weight of 775.83 g/mol, XLogP of 5.34, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-diethylsulfoniophenoxy)carbonyl-2-adamantyl]oxysulfonyl-(1,1,2,2,3,3-hexafluoro-3-propan-2-yloxysulfonylpropyl)sulfonylazanide is sourced from PubChem (CID 140753260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).