2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium

C36H39F5O5S2 — CID 87123884

IUPAC2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H23S.C14H17F5O5S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12/h4-17H,1-3H3;7-10H,1-6H2,(H,21,22,23)/q+1;/p-1
InChIKeyFKGNQJYHDTUQLK-UHFFFAOYSA-M
MW710.83 g/mol
LogP8.89
Rot. Bonds7

About 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium

2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium (PubChem CID 87123884) has the molecular formula C36H39F5O5S2 and a molecular weight of 710.83 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium
PubChem CID87123884
Molecular FormulaC36H39F5O5S2
Molecular Weight710.83 g/mol
Exact Mass710.22
IUPAC Name2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H23S.C14H17F5O5S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12/h4-17H,1-3H3;7-10H,1-6H2,(H,21,22,23)/q+1;/p-1
InChIKeyFKGNQJYHDTUQLK-UHFFFAOYSA-M
XLogP8.89
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.83
LogP ≤ 58.89
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 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium (CID 87123884) is 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium?
The InChIKey is FKGNQJYHDTUQLK-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23S.C14H17F5O5S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12/h4-17H,1-3H3;7-10H,1-6H2,(H,21,22,23)/q+1;/p-1.
What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium?
2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium has a molecular weight of 710.83 g/mol, XLogP of 8.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium is sourced from PubChem (CID 87123884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).