trifluoromethanesulfonate;tris[4-(adamantane-1-carbonyloxy)phenyl]sulfanium

C52H57F3O9S2 — CID 19813737

IUPACtrifluoromethanesulfonate;tris[4-(adamantane-1-carbonyloxy)phenyl]sulfanium
SMILESO=C(Oc1ccc([S+](c2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)cc2)c2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)cc2)cc1)C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C51H57O6S.CHF3O3S/c52-46(49-22-31-13-32(23-49)15-33(14-31)24-49)55-40-1-7-43(8-2-40)58(44-9-3-41(4-10-44)56-47(53)50-25-34-16-35(26-50)18-36(17-34)27-50)45-11-5-42(6-12-45)57-48(54)51-28-37-19-38(29-51)21-39(20-37)30-51;2-1(3,4)8(5,6)7/h1-12,31-39H,13-30H2;(H,5,6,7)/q+1;/p-1
InChIKeyOPCBFDRNABBEGF-UHFFFAOYSA-M
MW947.15 g/mol
LogP11.20
Rot. Bonds9

About trifluoromethanesulfonate;tris[4-(adamantane-1-carbonyloxy)phenyl]sulfanium

trifluoromethanesulfonate;tris[4-(adamantane-1-carbonyloxy)phenyl]sulfanium (PubChem CID 19813737) has the molecular formula C52H57F3O9S2 and a molecular weight of 947.15 g/mol. Its IUPAC name is trifluoromethanesulfonate;tris[4-(adamantane-1-carbonyloxy)phenyl]sulfanium.

Molecular Properties

Compound Nametrifluoromethanesulfonate;tris[4-(adamantane-1-carbonyloxy)phenyl]sulfanium
PubChem CID19813737
Molecular FormulaC52H57F3O9S2
Molecular Weight947.15 g/mol
Exact Mass946.34
IUPAC Nametrifluoromethanesulfonate;tris[4-(adamantane-1-carbonyloxy)phenyl]sulfanium
SMILESO=C(Oc1ccc([S+](c2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)cc2)c2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)cc2)cc1)C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C51H57O6S.CHF3O3S/c52-46(49-22-31-13-32(23-49)15-33(14-31)24-49)55-40-1-7-43(8-2-40)58(44-9-3-41(4-10-44)56-47(53)50-25-34-16-35(26-50)18-36(17-34)27-50)45-11-5-42(6-12-45)57-48(54)51-28-37-19-38(29-51)21-39(20-37)30-51;2-1(3,4)8(5,6)7/h1-12,31-39H,13-30H2;(H,5,6,7)/q+1;/p-1
InChIKeyOPCBFDRNABBEGF-UHFFFAOYSA-M
XLogP11.20
TPSA136.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.15
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfonate;tris[4-(adamantane-1-carbonyloxy)phenyl]sulfanium?
The IUPAC name of trifluoromethanesulfonate;tris[4-(adamantane-1-carbonyloxy)phenyl]sulfanium (CID 19813737) is trifluoromethanesulfonate;tris[4-(adamantane-1-carbonyloxy)phenyl]sulfanium.
What is the SMILES notation for trifluoromethanesulfonate;tris[4-(adamantane-1-carbonyloxy)phenyl]sulfanium?
The canonical SMILES for trifluoromethanesulfonate;tris[4-(adamantane-1-carbonyloxy)phenyl]sulfanium is O=C(Oc1ccc([S+](c2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)cc2)c2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)cc2)cc1)C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonate;tris[4-(adamantane-1-carbonyloxy)phenyl]sulfanium?
The InChIKey is OPCBFDRNABBEGF-UHFFFAOYSA-M. The full InChI is InChI=1S/C51H57O6S.CHF3O3S/c52-46(49-22-31-13-32(23-49)15-33(14-31)24-49)55-40-1-7-43(8-2-40)58(44-9-3-41(4-10-44)56-47(53)50-25-34-16-35(26-50)18-36(17-34)27-50)45-11-5-42(6-12-45)57-48(54)51-28-37-19-38(29-51)21-39(20-37)30-51;2-1(3,4)8(5,6)7/h1-12,31-39H,13-30H2;(H,5,6,7)/q+1;/p-1.
What are the key properties of trifluoromethanesulfonate;tris[4-(adamantane-1-carbonyloxy)phenyl]sulfanium?
trifluoromethanesulfonate;tris[4-(adamantane-1-carbonyloxy)phenyl]sulfanium has a molecular weight of 947.15 g/mol, XLogP of 11.20, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonate;tris[4-(adamantane-1-carbonyloxy)phenyl]sulfanium is sourced from PubChem (CID 19813737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).