2-(1-adamantyl)ethylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide

C16H19F9NO4S2- — CID 58070705

IUPAC2-(1-adamantyl)ethylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide
SMILESO=S(=O)(CCC12CC3CC(CC(C3)C1)C2)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H19F9NO4S2/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/h9-11H,1-8H2/q-1
InChIKeyPXZSGJJHVAWRPG-UHFFFAOYSA-N
MW524.45 g/mol
LogP5.05
Rot. Bonds8

About 2-(1-adamantyl)ethylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide

2-(1-adamantyl)ethylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide (PubChem CID 58070705) has the molecular formula C16H19F9NO4S2- and a molecular weight of 524.45 g/mol. Its IUPAC name is 2-(1-adamantyl)ethylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide.

Molecular Properties

Compound Name2-(1-adamantyl)ethylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide
PubChem CID58070705
Molecular FormulaC16H19F9NO4S2-
Molecular Weight524.45 g/mol
Exact Mass524.06
IUPAC Name2-(1-adamantyl)ethylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide
SMILESO=S(=O)(CCC12CC3CC(CC(C3)C1)C2)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H19F9NO4S2/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/h9-11H,1-8H2/q-1
InChIKeyPXZSGJJHVAWRPG-UHFFFAOYSA-N
XLogP5.05
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.45
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1-adamantyl)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
CID 58031145
3-(1-Adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 58122696
1-Fluoro-3-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methyl]sulfonyladamantane
CID 59584326
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
6-(1-Adamantyl)-1,1,2,2-tetrafluorohexane-1-sulfonic acid
CID 90329058
3-(1-Adamantyl)-1,1,1-trifluoropropane-2-sulfonic acid
CID 91062933
N-(1-adamantylmethylsulfonyl)-1,1,1-trifluoromethanesulfonamide
CID 118280982
1-(1-Adamantyl)-3,3,4,4-tetrafluorobutane-1-sulfinic acid
CID 123955681
4-(1-Adamantyl)-2,2-difluorobutane-1-sulfonic acid
CID 139523830
Sodium 1-(1-adamantyl)-4,4,5,5-tetrafluoropentane-1-sulfonate
CID 142711171

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)ethylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide?
The IUPAC name of 2-(1-adamantyl)ethylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide (CID 58070705) is 2-(1-adamantyl)ethylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide.
What is the SMILES notation for 2-(1-adamantyl)ethylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide?
The canonical SMILES for 2-(1-adamantyl)ethylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide is O=S(=O)(CCC12CC3CC(CC(C3)C1)C2)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(1-adamantyl)ethylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide?
The InChIKey is PXZSGJJHVAWRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F9NO4S2/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/h9-11H,1-8H2/q-1.
What are the key properties of 2-(1-adamantyl)ethylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide?
2-(1-adamantyl)ethylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide has a molecular weight of 524.45 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)ethylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide is sourced from PubChem (CID 58070705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).