trifluoromethanesulfonate;tris[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]sulfanium

C64H45F3O9S2 — CID 19813742

IUPACtrifluoromethanesulfonate;tris[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]sulfanium
SMILESO=C(Cc1cccc2c1Cc1ccccc1-2)Oc1ccc([S+](c2ccc(OC(=O)Cc3cccc4c3Cc3ccccc3-4)cc2)c2ccc(OC(=O)Cc3cccc4c3Cc3ccccc3-4)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C63H45O6S.CHF3O3S/c64-61(37-43-13-7-19-55-52-16-4-1-10-40(52)34-58(43)55)67-46-22-28-49(29-23-46)70(50-30-24-47(25-31-50)68-62(65)38-44-14-8-20-56-53-17-5-2-11-41(53)35-59(44)56)51-32-26-48(27-33-51)69-63(66)39-45-15-9-21-57-54-18-6-3-12-42(54)36-60(45)57;2-1(3,4)8(5,6)7/h1-33H,34-39H2;(H,5,6,7)/q+1;/p-1
InChIKeyWSKGNLZSQVYXHU-UHFFFAOYSA-M
MW1079.18 g/mol
LogP12.99
Rot. Bonds12

About trifluoromethanesulfonate;tris[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]sulfanium

trifluoromethanesulfonate;tris[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]sulfanium (PubChem CID 19813742) has the molecular formula C64H45F3O9S2 and a molecular weight of 1079.18 g/mol. Its IUPAC name is trifluoromethanesulfonate;tris[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]sulfanium.

Molecular Properties

Compound Nametrifluoromethanesulfonate;tris[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]sulfanium
PubChem CID19813742
Molecular FormulaC64H45F3O9S2
Molecular Weight1079.18 g/mol
Exact Mass1078.25
IUPAC Nametrifluoromethanesulfonate;tris[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]sulfanium
SMILESO=C(Cc1cccc2c1Cc1ccccc1-2)Oc1ccc([S+](c2ccc(OC(=O)Cc3cccc4c3Cc3ccccc3-4)cc2)c2ccc(OC(=O)Cc3cccc4c3Cc3ccccc3-4)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C63H45O6S.CHF3O3S/c64-61(37-43-13-7-19-55-52-16-4-1-10-40(52)34-58(43)55)67-46-22-28-49(29-23-46)70(50-30-24-47(25-31-50)68-62(65)38-44-14-8-20-56-53-17-5-2-11-41(53)35-59(44)56)51-32-26-48(27-33-51)69-63(66)39-45-15-9-21-57-54-18-6-3-12-42(54)36-60(45)57;2-1(3,4)8(5,6)7/h1-33H,34-39H2;(H,5,6,7)/q+1;/p-1
InChIKeyWSKGNLZSQVYXHU-UHFFFAOYSA-M
XLogP12.99
TPSA136.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001079.18
LogP ≤ 512.99
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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Related Compounds

[4-[Bis[4-(adamantane-1-carbonyloxy)phenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenyl] adamantane-1-carboxylate
CID 14848575
Trifluoromethanesulfonate;tris[4-(adamantane-1-carbonyloxy)phenyl]sulfanium
CID 19813737
trifluoromethylsulfonyl-[tris[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]-lambda4-sulfanyl]oxidanium
CID 57003390
[4-[bis[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenyl] 2-(9H-fluoren-1-yl)acetate
CID 57003391
[9,9-Bis[4-(4-fluorobenzoyl)oxyphenyl]fluoren-2-yl]-bis[4-(4-fluorobenzoyl)oxyphenyl]sulfanium;trifluoromethanesulfonic acid
CID 87321866
2-(Bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium
CID 87529627
2-(Bicyclo[2.2.1]heptane-2-carbonyloxy)-1,1-difluoroethanesulfonic acid;diphenyl-(4-prop-2-enoyloxyphenyl)sulfanium
CID 87529826
trifluoromethanesulfonate;tris[4-(9H-fluoren-9-ylmethoxycarbonyloxy)phenyl]sulfanium
CID 88446060
trifluoromethanesulfonate;tris[4-[2-(9H-fluoren-9-yl)acetyl]oxyphenyl]sulfanium
CID 88490984
[4-[1,1,2,2,3,3,4,4,4-Nonafluorobutylsulfonyloxy(diphenyl)-lambda4-sulfanyl]phenyl] 2-phenanthren-9-ylacetate
CID 139785764
[4-[Diphenyl(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenyl] 2-phenanthren-9-ylacetate
CID 139785804
[4-[2-[Bis[4-(4-fluorobenzoyl)oxyphenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]-9-[4-(4-fluorobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 4-fluorobenzoate
CID 140175439

Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfonate;tris[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]sulfanium?
The IUPAC name of trifluoromethanesulfonate;tris[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]sulfanium (CID 19813742) is trifluoromethanesulfonate;tris[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]sulfanium.
What is the SMILES notation for trifluoromethanesulfonate;tris[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]sulfanium?
The canonical SMILES for trifluoromethanesulfonate;tris[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]sulfanium is O=C(Cc1cccc2c1Cc1ccccc1-2)Oc1ccc([S+](c2ccc(OC(=O)Cc3cccc4c3Cc3ccccc3-4)cc2)c2ccc(OC(=O)Cc3cccc4c3Cc3ccccc3-4)cc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonate;tris[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]sulfanium?
The InChIKey is WSKGNLZSQVYXHU-UHFFFAOYSA-M. The full InChI is InChI=1S/C63H45O6S.CHF3O3S/c64-61(37-43-13-7-19-55-52-16-4-1-10-40(52)34-58(43)55)67-46-22-28-49(29-23-46)70(50-30-24-47(25-31-50)68-62(65)38-44-14-8-20-56-53-17-5-2-11-41(53)35-59(44)56)51-32-26-48(27-33-51)69-63(66)39-45-15-9-21-57-54-18-6-3-12-42(54)36-60(45)57;2-1(3,4)8(5,6)7/h1-33H,34-39H2;(H,5,6,7)/q+1;/p-1.
What are the key properties of trifluoromethanesulfonate;tris[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]sulfanium?
trifluoromethanesulfonate;tris[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]sulfanium has a molecular weight of 1079.18 g/mol, XLogP of 12.99, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonate;tris[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]sulfanium is sourced from PubChem (CID 19813742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).