2-(trifluoromethylsulfonylamino)ethyl adamantane-1-carboxylate;triphenylsulfanium

C32H35F3NO4S2+ — CID 86667161

IUPAC2-(trifluoromethylsulfonylamino)ethyl adamantane-1-carboxylate;triphenylsulfanium
SMILESO=C(OCCNS(=O)(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C14H20F3NO4S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,17)23(20,21)18-1-2-22-12(19)13-6-9-3-10(7-13)5-11(4-9)8-13/h1-15H;9-11,18H,1-8H2/q+1;
InChIKeyHYBWZXXRGHDFCU-UHFFFAOYSA-N
MW618.76 g/mol
LogP6.97
Rot. Bonds8

About 2-(trifluoromethylsulfonylamino)ethyl adamantane-1-carboxylate;triphenylsulfanium

2-(trifluoromethylsulfonylamino)ethyl adamantane-1-carboxylate;triphenylsulfanium (PubChem CID 86667161) has the molecular formula C32H35F3NO4S2+ and a molecular weight of 618.76 g/mol. Its IUPAC name is 2-(trifluoromethylsulfonylamino)ethyl adamantane-1-carboxylate;triphenylsulfanium.

Molecular Properties

Compound Name2-(trifluoromethylsulfonylamino)ethyl adamantane-1-carboxylate;triphenylsulfanium
PubChem CID86667161
Molecular FormulaC32H35F3NO4S2+
Molecular Weight618.76 g/mol
Exact Mass618.20
IUPAC Name2-(trifluoromethylsulfonylamino)ethyl adamantane-1-carboxylate;triphenylsulfanium
SMILESO=C(OCCNS(=O)(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C14H20F3NO4S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,17)23(20,21)18-1-2-22-12(19)13-6-9-3-10(7-13)5-11(4-9)8-13/h1-15H;9-11,18H,1-8H2/q+1;
InChIKeyHYBWZXXRGHDFCU-UHFFFAOYSA-N
XLogP6.97
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.76
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfonylamino)ethyl adamantane-1-carboxylate;triphenylsulfanium?
The IUPAC name of 2-(trifluoromethylsulfonylamino)ethyl adamantane-1-carboxylate;triphenylsulfanium (CID 86667161) is 2-(trifluoromethylsulfonylamino)ethyl adamantane-1-carboxylate;triphenylsulfanium.
What is the SMILES notation for 2-(trifluoromethylsulfonylamino)ethyl adamantane-1-carboxylate;triphenylsulfanium?
The canonical SMILES for 2-(trifluoromethylsulfonylamino)ethyl adamantane-1-carboxylate;triphenylsulfanium is O=C(OCCNS(=O)(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(trifluoromethylsulfonylamino)ethyl adamantane-1-carboxylate;triphenylsulfanium?
The InChIKey is HYBWZXXRGHDFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C14H20F3NO4S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,17)23(20,21)18-1-2-22-12(19)13-6-9-3-10(7-13)5-11(4-9)8-13/h1-15H;9-11,18H,1-8H2/q+1;.
What are the key properties of 2-(trifluoromethylsulfonylamino)ethyl adamantane-1-carboxylate;triphenylsulfanium?
2-(trifluoromethylsulfonylamino)ethyl adamantane-1-carboxylate;triphenylsulfanium has a molecular weight of 618.76 g/mol, XLogP of 6.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfonylamino)ethyl adamantane-1-carboxylate;triphenylsulfanium is sourced from PubChem (CID 86667161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).