[4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutyl]sulfonyl-(trifluoromethylsulfonyl)azanide

C16H19F7NO6S2- — CID 58100558

IUPAC[4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutyl]sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESO=C(OCCC(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H19F7NO6S2/c17-14(18,15(19,20)31(26,27)24-32(28,29)16(21,22)23)1-2-30-12(25)13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,1-8H2/q-1
InChIKeyUUUGCPXSKJVTBD-UHFFFAOYSA-N
MW518.45 g/mol
LogP3.92
Rot. Bonds8

About [4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutyl]sulfonyl-(trifluoromethylsulfonyl)azanide

[4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutyl]sulfonyl-(trifluoromethylsulfonyl)azanide (PubChem CID 58100558) has the molecular formula C16H19F7NO6S2- and a molecular weight of 518.45 g/mol. Its IUPAC name is [4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutyl]sulfonyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name[4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutyl]sulfonyl-(trifluoromethylsulfonyl)azanide
PubChem CID58100558
Molecular FormulaC16H19F7NO6S2-
Molecular Weight518.45 g/mol
Exact Mass518.05
IUPAC Name[4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutyl]sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESO=C(OCCC(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H19F7NO6S2/c17-14(18,15(19,20)31(26,27)24-32(28,29)16(21,22)23)1-2-30-12(25)13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,1-8H2/q-1
InChIKeyUUUGCPXSKJVTBD-UHFFFAOYSA-N
XLogP3.92
TPSA108.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.45
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The IUPAC name of [4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutyl]sulfonyl-(trifluoromethylsulfonyl)azanide (CID 58100558) is [4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutyl]sulfonyl-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for [4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for [4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutyl]sulfonyl-(trifluoromethylsulfonyl)azanide is O=C(OCCC(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The InChIKey is UUUGCPXSKJVTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F7NO6S2/c17-14(18,15(19,20)31(26,27)24-32(28,29)16(21,22)23)1-2-30-12(25)13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,1-8H2/q-1.
What are the key properties of [4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
[4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutyl]sulfonyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 518.45 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutyl]sulfonyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 58100558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).