O-[4-[tert-butyl(dimethyl)silyl]oxyphenyl] 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate

C28H30F3NO5S2Si — CID 22402865

IUPACO-[4-[tert-butyl(dimethyl)silyl]oxyphenyl] 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate
SMILESC[n+]1c2ccccc2c(C(=S)Oc2ccc(O[Si](C)(C)C(C)(C)C)cc2)c2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C27H30NO2SSi.CHF3O3S/c1-27(2,3)32(5,6)30-20-17-15-19(16-18-20)29-26(31)25-21-11-7-9-13-23(21)28(4)24-14-10-8-12-22(24)25;2-1(3,4)8(5,6)7/h7-18H,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyYQFZOPRPSSGYCP-UHFFFAOYSA-M
MW609.76 g/mol
LogP7.01
Rot. Bonds4

About O-[4-[tert-butyl(dimethyl)silyl]oxyphenyl] 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate

O-[4-[tert-butyl(dimethyl)silyl]oxyphenyl] 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate (PubChem CID 22402865) has the molecular formula C28H30F3NO5S2Si and a molecular weight of 609.76 g/mol. Its IUPAC name is O-[4-[tert-butyl(dimethyl)silyl]oxyphenyl] 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate.

Molecular Properties

Compound NameO-[4-[tert-butyl(dimethyl)silyl]oxyphenyl] 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate
PubChem CID22402865
Molecular FormulaC28H30F3NO5S2Si
Molecular Weight609.76 g/mol
Exact Mass609.13
IUPAC NameO-[4-[tert-butyl(dimethyl)silyl]oxyphenyl] 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate
SMILESC[n+]1c2ccccc2c(C(=S)Oc2ccc(O[Si](C)(C)C(C)(C)C)cc2)c2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C27H30NO2SSi.CHF3O3S/c1-27(2,3)32(5,6)30-20-17-15-19(16-18-20)29-26(31)25-21-11-7-9-13-23(21)28(4)24-14-10-8-12-22(24)25;2-1(3,4)8(5,6)7/h7-18H,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyYQFZOPRPSSGYCP-UHFFFAOYSA-M
XLogP7.01
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.76
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

O-(4-hydroxyphenyl) 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate
CID 22402872
O-(2,6-dimethylphenyl) 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate
CID 22402892
(2,4,6-trichlorophenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
CID 18923170
(4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate
CID 162192051
CID 15288394
CID 15288394
(4-chlorophenyl) 10-methylacridin-10-ium-9-carboxylate
CID 4090268
methyl 10-methylacridin-10-ium-9-carboxylate;methyl sulfate
CID 12813998
[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenyl] 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
CID 139025619
(Z)-2-[4-[tert-butyl(dimethyl)silyl]oxyphenoxy]but-2-enoic acid
CID 132820359
lithium tert-butyl-[4-(1,2-diphenylethenyl)phenoxy]-dimethylsilane
CID 177390908
(4-nitrophenyl) 10-methylacridin-10-ium-9-carboxylate
CID 15869224
CID 15229707
CID 15229707

Frequently Asked Questions

What is the IUPAC name of O-[4-[tert-butyl(dimethyl)silyl]oxyphenyl] 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate?
The IUPAC name of O-[4-[tert-butyl(dimethyl)silyl]oxyphenyl] 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate (CID 22402865) is O-[4-[tert-butyl(dimethyl)silyl]oxyphenyl] 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate.
What is the SMILES notation for O-[4-[tert-butyl(dimethyl)silyl]oxyphenyl] 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate?
The canonical SMILES for O-[4-[tert-butyl(dimethyl)silyl]oxyphenyl] 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate is C[n+]1c2ccccc2c(C(=S)Oc2ccc(O[Si](C)(C)C(C)(C)C)cc2)c2ccccc21.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of O-[4-[tert-butyl(dimethyl)silyl]oxyphenyl] 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate?
The InChIKey is YQFZOPRPSSGYCP-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H30NO2SSi.CHF3O3S/c1-27(2,3)32(5,6)30-20-17-15-19(16-18-20)29-26(31)25-21-11-7-9-13-23(21)28(4)24-14-10-8-12-22(24)25;2-1(3,4)8(5,6)7/h7-18H,1-6H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of O-[4-[tert-butyl(dimethyl)silyl]oxyphenyl] 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate?
O-[4-[tert-butyl(dimethyl)silyl]oxyphenyl] 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate has a molecular weight of 609.76 g/mol, XLogP of 7.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[4-[tert-butyl(dimethyl)silyl]oxyphenyl] 10-methylacridin-10-ium-9-carbothioate;trifluoromethanesulfonate is sourced from PubChem (CID 22402865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).