methyl 5-dibenzothiophen-5-ium-5-yl-2-methoxybenzoate;trifluoromethanesulfonate

C22H17F3O6S2 — CID 165436422

IUPACmethyl 5-dibenzothiophen-5-ium-5-yl-2-methoxybenzoate;trifluoromethanesulfonate
SMILESCOC(=O)c1cc(-[s+]2c3ccccc3c3ccccc32)ccc1OC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C21H17O3S.CHF3O3S/c1-23-18-12-11-14(13-17(18)21(22)24-2)25-19-9-5-3-7-15(19)16-8-4-6-10-20(16)25;2-1(3,4)8(5,6)7/h3-13H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyIENAMLOOHAVYRV-UHFFFAOYSA-M
MW498.50 g/mol
LogP5.58
Rot. Bonds3

About methyl 5-dibenzothiophen-5-ium-5-yl-2-methoxybenzoate;trifluoromethanesulfonate

methyl 5-dibenzothiophen-5-ium-5-yl-2-methoxybenzoate;trifluoromethanesulfonate (PubChem CID 165436422) has the molecular formula C22H17F3O6S2 and a molecular weight of 498.50 g/mol. Its IUPAC name is methyl 5-dibenzothiophen-5-ium-5-yl-2-methoxybenzoate;trifluoromethanesulfonate.

Molecular Properties

Compound Namemethyl 5-dibenzothiophen-5-ium-5-yl-2-methoxybenzoate;trifluoromethanesulfonate
PubChem CID165436422
Molecular FormulaC22H17F3O6S2
Molecular Weight498.50 g/mol
Exact Mass498.04
IUPAC Namemethyl 5-dibenzothiophen-5-ium-5-yl-2-methoxybenzoate;trifluoromethanesulfonate
SMILESCOC(=O)c1cc(-[s+]2c3ccccc3c3ccccc32)ccc1OC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C21H17O3S.CHF3O3S/c1-23-18-12-11-14(13-17(18)21(22)24-2)25-19-9-5-3-7-15(19)16-8-4-6-10-20(16)25;2-1(3,4)8(5,6)7/h3-13H,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyIENAMLOOHAVYRV-UHFFFAOYSA-M
XLogP5.58
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.50
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(Difluoromethoxy)benzylidene]benzo[b]thiophen-3(2h)-one 1,1-dioxide
CID 129784001
[2-Methoxycarbonyl-3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate
CID 18688726
2-(Benzenesulfonyloxy)-5-(3-fluoro-4-methoxyphenyl)sulfonylbenzoic acid
CID 53811243
(2-Methoxyphenyl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
CID 57167783
[2-Methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-diphenylsulfanium;trifluoromethanesulfonate
CID 87879484
5-Decylsulfonyl-2-(trifluoromethoxy)benzoic acid
CID 152664991
Methyl 2-hydroxy-4-[[3-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylmethyl]benzoate
CID 158321316
2-Methoxybenzoic acid;2-methylsulfonylbenzoic acid;2-(trifluoromethoxy)benzoic acid
CID 160878825
[2-Methoxy-3-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-(2-methoxyphenyl)-phenylsulfanium
CID 164746661
[4-Butoxy-3-(2,2,2-trifluoroethoxycarbonyl)phenyl]-(4-butylphenyl)-phenylsulfanium
CID 164746933
(2-Methoxycarbonylphenyl)-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium
CID 164747156
(3-Methoxycarbonylphenyl)-phenyl-[4-(trifluoromethoxy)phenyl]sulfanium
CID 164747490

Frequently Asked Questions

What is the IUPAC name of methyl 5-dibenzothiophen-5-ium-5-yl-2-methoxybenzoate;trifluoromethanesulfonate?
The IUPAC name of methyl 5-dibenzothiophen-5-ium-5-yl-2-methoxybenzoate;trifluoromethanesulfonate (CID 165436422) is methyl 5-dibenzothiophen-5-ium-5-yl-2-methoxybenzoate;trifluoromethanesulfonate.
What is the SMILES notation for methyl 5-dibenzothiophen-5-ium-5-yl-2-methoxybenzoate;trifluoromethanesulfonate?
The canonical SMILES for methyl 5-dibenzothiophen-5-ium-5-yl-2-methoxybenzoate;trifluoromethanesulfonate is COC(=O)c1cc(-[s+]2c3ccccc3c3ccccc32)ccc1OC.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of methyl 5-dibenzothiophen-5-ium-5-yl-2-methoxybenzoate;trifluoromethanesulfonate?
The InChIKey is IENAMLOOHAVYRV-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H17O3S.CHF3O3S/c1-23-18-12-11-14(13-17(18)21(22)24-2)25-19-9-5-3-7-15(19)16-8-4-6-10-20(16)25;2-1(3,4)8(5,6)7/h3-13H,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of methyl 5-dibenzothiophen-5-ium-5-yl-2-methoxybenzoate;trifluoromethanesulfonate?
methyl 5-dibenzothiophen-5-ium-5-yl-2-methoxybenzoate;trifluoromethanesulfonate has a molecular weight of 498.50 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-dibenzothiophen-5-ium-5-yl-2-methoxybenzoate;trifluoromethanesulfonate is sourced from PubChem (CID 165436422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).