4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;triphenylsulfanium

C33H34F4O5S2 — CID 87451942

IUPAC4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;triphenylsulfanium
SMILESO=C(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C15H20F4O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-14(17,15(18,19)25(21,22)23)1-2-24-12(20)13-6-9-3-10(7-13)5-11(4-9)8-13/h1-15H;9-11H,1-8H2,(H,21,22,23)/q+1;/p-1
InChIKeyQQHMWZLUYBQCIJ-UHFFFAOYSA-M
MW650.76 g/mol
LogP7.69
Rot. Bonds9

About 4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;triphenylsulfanium

4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;triphenylsulfanium (PubChem CID 87451942) has the molecular formula C33H34F4O5S2 and a molecular weight of 650.76 g/mol. Its IUPAC name is 4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;triphenylsulfanium
PubChem CID87451942
Molecular FormulaC33H34F4O5S2
Molecular Weight650.76 g/mol
Exact Mass650.18
IUPAC Name4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;triphenylsulfanium
SMILESO=C(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C15H20F4O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-14(17,15(18,19)25(21,22)23)1-2-24-12(20)13-6-9-3-10(7-13)5-11(4-9)8-13/h1-15H;9-11H,1-8H2,(H,21,22,23)/q+1;/p-1
InChIKeyQQHMWZLUYBQCIJ-UHFFFAOYSA-M
XLogP7.69
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.76
LogP ≤ 57.69
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;triphenylsulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;triphenylsulfanium (CID 87451942) is 4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;triphenylsulfanium is O=C(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;triphenylsulfanium?
The InChIKey is QQHMWZLUYBQCIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C15H20F4O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-14(17,15(18,19)25(21,22)23)1-2-24-12(20)13-6-9-3-10(7-13)5-11(4-9)8-13/h1-15H;9-11H,1-8H2,(H,21,22,23)/q+1;/p-1.
What are the key properties of 4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;triphenylsulfanium?
4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;triphenylsulfanium has a molecular weight of 650.76 g/mol, XLogP of 7.69, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 87451942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).