4-(1-adamantyloxy)-1,1,1-trifluoro-4-oxobutane-2-sulfonate;triphenylsulfanium

C32H33F3O5S2 — CID 161293370

IUPAC4-(1-adamantyloxy)-1,1,1-trifluoro-4-oxobutane-2-sulfonate;triphenylsulfanium
SMILESO=C(CC(C(F)(F)F)S(=O)(=O)[O-])OC12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C14H19F3O5S/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)11(23(19,20)21)4-12(18)22-13-5-8-1-9(6-13)3-10(2-8)7-13/h1-15H;8-11H,1-7H2,(H,19,20,21)/q+1;/p-1
InChIKeyVGQOTWVBPJFNIG-UHFFFAOYSA-M
MW618.74 g/mol
LogP7.15
Rot. Bonds7

About 4-(1-adamantyloxy)-1,1,1-trifluoro-4-oxobutane-2-sulfonate;triphenylsulfanium

4-(1-adamantyloxy)-1,1,1-trifluoro-4-oxobutane-2-sulfonate;triphenylsulfanium (PubChem CID 161293370) has the molecular formula C32H33F3O5S2 and a molecular weight of 618.74 g/mol. Its IUPAC name is 4-(1-adamantyloxy)-1,1,1-trifluoro-4-oxobutane-2-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name4-(1-adamantyloxy)-1,1,1-trifluoro-4-oxobutane-2-sulfonate;triphenylsulfanium
PubChem CID161293370
Molecular FormulaC32H33F3O5S2
Molecular Weight618.74 g/mol
Exact Mass618.17
IUPAC Name4-(1-adamantyloxy)-1,1,1-trifluoro-4-oxobutane-2-sulfonate;triphenylsulfanium
SMILESO=C(CC(C(F)(F)F)S(=O)(=O)[O-])OC12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C14H19F3O5S/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)11(23(19,20)21)4-12(18)22-13-5-8-1-9(6-13)3-10(2-8)7-13/h1-15H;8-11H,1-7H2,(H,19,20,21)/q+1;/p-1
InChIKeyVGQOTWVBPJFNIG-UHFFFAOYSA-M
XLogP7.15
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.74
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyloxy)-1,1,1-trifluoro-4-oxobutane-2-sulfonate;triphenylsulfanium?
The IUPAC name of 4-(1-adamantyloxy)-1,1,1-trifluoro-4-oxobutane-2-sulfonate;triphenylsulfanium (CID 161293370) is 4-(1-adamantyloxy)-1,1,1-trifluoro-4-oxobutane-2-sulfonate;triphenylsulfanium.
What is the SMILES notation for 4-(1-adamantyloxy)-1,1,1-trifluoro-4-oxobutane-2-sulfonate;triphenylsulfanium?
The canonical SMILES for 4-(1-adamantyloxy)-1,1,1-trifluoro-4-oxobutane-2-sulfonate;triphenylsulfanium is O=C(CC(C(F)(F)F)S(=O)(=O)[O-])OC12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-(1-adamantyloxy)-1,1,1-trifluoro-4-oxobutane-2-sulfonate;triphenylsulfanium?
The InChIKey is VGQOTWVBPJFNIG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C14H19F3O5S/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)11(23(19,20)21)4-12(18)22-13-5-8-1-9(6-13)3-10(2-8)7-13/h1-15H;8-11H,1-7H2,(H,19,20,21)/q+1;/p-1.
What are the key properties of 4-(1-adamantyloxy)-1,1,1-trifluoro-4-oxobutane-2-sulfonate;triphenylsulfanium?
4-(1-adamantyloxy)-1,1,1-trifluoro-4-oxobutane-2-sulfonate;triphenylsulfanium has a molecular weight of 618.74 g/mol, XLogP of 7.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyloxy)-1,1,1-trifluoro-4-oxobutane-2-sulfonate;triphenylsulfanium is sourced from PubChem (CID 161293370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).