[4-(dimethylamino)-1,1,2,2,3,3-hexafluoro-4-oxobutyl]sulfonyl-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxysulfonyl)azanide

C18H23F6N2O6S2- — CID 140750729

IUPAC[4-(dimethylamino)-1,1,2,2,3,3-hexafluoro-4-oxobutyl]sulfonyl-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxysulfonyl)azanide
SMILESCN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)OC1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C18H23F6N2O6S2/c1-26(2)15(27)16(19,20)17(21,22)18(23,24)33(28,29)25-34(30,31)32-12-7-10-6-11(12)14-9-4-3-8(5-9)13(10)14/h8-14H,3-7H2,1-2H3/q-1
InChIKeyFOARNRGJQUYARD-UHFFFAOYSA-N
MW541.51 g/mol
LogP2.97
Rot. Bonds8

About [4-(dimethylamino)-1,1,2,2,3,3-hexafluoro-4-oxobutyl]sulfonyl-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxysulfonyl)azanide

[4-(dimethylamino)-1,1,2,2,3,3-hexafluoro-4-oxobutyl]sulfonyl-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxysulfonyl)azanide (PubChem CID 140750729) has the molecular formula C18H23F6N2O6S2- and a molecular weight of 541.51 g/mol. Its IUPAC name is [4-(dimethylamino)-1,1,2,2,3,3-hexafluoro-4-oxobutyl]sulfonyl-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxysulfonyl)azanide.

Molecular Properties

Compound Name[4-(dimethylamino)-1,1,2,2,3,3-hexafluoro-4-oxobutyl]sulfonyl-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxysulfonyl)azanide
PubChem CID140750729
Molecular FormulaC18H23F6N2O6S2-
Molecular Weight541.51 g/mol
Exact Mass541.09
IUPAC Name[4-(dimethylamino)-1,1,2,2,3,3-hexafluoro-4-oxobutyl]sulfonyl-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxysulfonyl)azanide
SMILESCN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)OC1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C18H23F6N2O6S2/c1-26(2)15(27)16(19,20)17(21,22)18(23,24)33(28,29)25-34(30,31)32-12-7-10-6-11(12)14-9-4-3-8(5-9)13(10)14/h8-14H,3-7H2,1-2H3/q-1
InChIKeyFOARNRGJQUYARD-UHFFFAOYSA-N
XLogP2.97
TPSA111.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.51
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [4-(dimethylamino)-1,1,2,2,3,3-hexafluoro-4-oxobutyl]sulfonyl-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxysulfonyl)azanide with MolForge

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Related Compounds

4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoroacetate
CID 58225942
(3-oxo-4-oxatricyclo[5.2.2.02,6]undecan-8-yl)oxysulfonyl-(trifluoromethylsulfonyl)azanide
CID 140750686
4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-hydroxyacetate
CID 67964667
4-(2-fluoro-2-methylbutoxy)tetracyclo[6.2.1.13,6.02,7]dodecane
CID 91014732
4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-(hydroxymethyl)prop-2-enoate
CID 21360355
methoxymethanol;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate
CID 158143407
4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate
CID 58881595
cyclohexyloxysulfonyl-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonylazanide
CID 140750706
2-adamantyloxysulfonyl-(1,1,2,2-tetrafluoro-4-hydroxybutyl)sulfonylazanide
CID 140750763
propane;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl acetate
CID 143448489
2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yl acetate
CID 20736138
(1R,2S,3S,6S,7S,8S)-tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol
CID 130857696

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)-1,1,2,2,3,3-hexafluoro-4-oxobutyl]sulfonyl-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxysulfonyl)azanide?
The IUPAC name of [4-(dimethylamino)-1,1,2,2,3,3-hexafluoro-4-oxobutyl]sulfonyl-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxysulfonyl)azanide (CID 140750729) is [4-(dimethylamino)-1,1,2,2,3,3-hexafluoro-4-oxobutyl]sulfonyl-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxysulfonyl)azanide.
What is the SMILES notation for [4-(dimethylamino)-1,1,2,2,3,3-hexafluoro-4-oxobutyl]sulfonyl-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxysulfonyl)azanide?
The canonical SMILES for [4-(dimethylamino)-1,1,2,2,3,3-hexafluoro-4-oxobutyl]sulfonyl-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxysulfonyl)azanide is CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)OC1CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of [4-(dimethylamino)-1,1,2,2,3,3-hexafluoro-4-oxobutyl]sulfonyl-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxysulfonyl)azanide?
The InChIKey is FOARNRGJQUYARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F6N2O6S2/c1-26(2)15(27)16(19,20)17(21,22)18(23,24)33(28,29)25-34(30,31)32-12-7-10-6-11(12)14-9-4-3-8(5-9)13(10)14/h8-14H,3-7H2,1-2H3/q-1.
What are the key properties of [4-(dimethylamino)-1,1,2,2,3,3-hexafluoro-4-oxobutyl]sulfonyl-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxysulfonyl)azanide?
[4-(dimethylamino)-1,1,2,2,3,3-hexafluoro-4-oxobutyl]sulfonyl-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxysulfonyl)azanide has a molecular weight of 541.51 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)-1,1,2,2,3,3-hexafluoro-4-oxobutyl]sulfonyl-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxysulfonyl)azanide is sourced from PubChem (CID 140750729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).