N-[2-(1-adamantyl)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide

C16H20F9NO4S2 — CID 58031145

IUPACN-[2-(1-adamantyl)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
SMILESO=S(=O)(CCC12CC3CC(CC(C3)C1)C2)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H20F9NO4S2/c17-13(18,15(21,22)23)14(19,20)16(24,25)32(29,30)26-31(27,28)2-1-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11,26H,1-8H2
InChIKeyFKSZFTYXNZWFEZ-UHFFFAOYSA-N
MW525.46 g/mol
LogP4.27
Rot. Bonds8

About N-[2-(1-adamantyl)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide

N-[2-(1-adamantyl)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide (PubChem CID 58031145) has the molecular formula C16H20F9NO4S2 and a molecular weight of 525.46 g/mol. Its IUPAC name is N-[2-(1-adamantyl)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(1-adamantyl)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
PubChem CID58031145
Molecular FormulaC16H20F9NO4S2
Molecular Weight525.46 g/mol
Exact Mass525.07
IUPAC NameN-[2-(1-adamantyl)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
SMILESO=S(=O)(CCC12CC3CC(CC(C3)C1)C2)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H20F9NO4S2/c17-13(18,15(21,22)23)14(19,20)16(24,25)32(29,30)26-31(27,28)2-1-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11,26H,1-8H2
InChIKeyFKSZFTYXNZWFEZ-UHFFFAOYSA-N
XLogP4.27
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.46
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-Adamantyl)ethylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide
CID 58070705
3-(1-Adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 58122696
Sodium 1-(1-adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfonate
CID 89236166
1-(1-Adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfonic acid
CID 89236167
N-(trifluoromethylsulfonyl)adamantane-1-sulfonamide
CID 89932036
N-(1-adamantylmethylsulfonyl)-1,1,1-trifluoromethanesulfonamide
CID 118280982
Sodium 1-(1-adamantyl)-4,4,5,5-tetrafluoropentane-1-sulfonate
CID 142711171
2-(1-Adamantyl)-2,2-difluoroethanesulfonate
CID 155764726
1-(1-Adamantyl)-4,4,5,5-tetrafluoropentane-1-sulfonic acid
CID 142711172
(Adamantan-1-yl)methanesulfonamide
CID 112703944
1-Adamantaneethylsulfonamide
CID 66521721

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyl)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide?
The IUPAC name of N-[2-(1-adamantyl)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide (CID 58031145) is N-[2-(1-adamantyl)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide.
What is the SMILES notation for N-[2-(1-adamantyl)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide?
The canonical SMILES for N-[2-(1-adamantyl)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide is O=S(=O)(CCC12CC3CC(CC(C3)C1)C2)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-[2-(1-adamantyl)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide?
The InChIKey is FKSZFTYXNZWFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F9NO4S2/c17-13(18,15(21,22)23)14(19,20)16(24,25)32(29,30)26-31(27,28)2-1-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11,26H,1-8H2.
What are the key properties of N-[2-(1-adamantyl)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide?
N-[2-(1-adamantyl)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide has a molecular weight of 525.46 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantyl)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide is sourced from PubChem (CID 58031145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).