methyl 5-(2,5-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)-2,2-dimethylpentanoate;trifluoromethanesulfonate

C29H31F3O7S2 — CID 165436430

IUPACmethyl 5-(2,5-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)-2,2-dimethylpentanoate;trifluoromethanesulfonate
SMILESCOC(=O)C(C)(C)CCCOc1cc(C)c([S+]2c3ccccc3Oc3ccccc32)cc1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C28H31O4S.CHF3O3S/c1-19-18-26(20(2)17-23(19)31-16-10-15-28(3,4)27(29)30-5)33-24-13-8-6-11-21(24)32-22-12-7-9-14-25(22)33;2-1(3,4)8(5,6)7/h6-9,11-14,17-18H,10,15-16H2,1-5H3;(H,5,6,7)/q+1;/p-1
InChIKeyQOMWTXPQIRXKMD-UHFFFAOYSA-M
MW612.69 g/mol
LogP6.91
Rot. Bonds7

About methyl 5-(2,5-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)-2,2-dimethylpentanoate;trifluoromethanesulfonate

methyl 5-(2,5-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)-2,2-dimethylpentanoate;trifluoromethanesulfonate (PubChem CID 165436430) has the molecular formula C29H31F3O7S2 and a molecular weight of 612.69 g/mol. Its IUPAC name is methyl 5-(2,5-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)-2,2-dimethylpentanoate;trifluoromethanesulfonate.

Molecular Properties

Compound Namemethyl 5-(2,5-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)-2,2-dimethylpentanoate;trifluoromethanesulfonate
PubChem CID165436430
Molecular FormulaC29H31F3O7S2
Molecular Weight612.69 g/mol
Exact Mass612.15
IUPAC Namemethyl 5-(2,5-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)-2,2-dimethylpentanoate;trifluoromethanesulfonate
SMILESCOC(=O)C(C)(C)CCCOc1cc(C)c([S+]2c3ccccc3Oc3ccccc32)cc1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C28H31O4S.CHF3O3S/c1-19-18-26(20(2)17-23(19)31-16-10-15-28(3,4)27(29)30-5)33-24-13-8-6-11-21(24)32-22-12-7-9-14-25(22)33;2-1(3,4)8(5,6)7/h6-9,11-14,17-18H,10,15-16H2,1-5H3;(H,5,6,7)/q+1;/p-1
InChIKeyQOMWTXPQIRXKMD-UHFFFAOYSA-M
XLogP6.91
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.69
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-(2,5-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)-2,2-dimethylpentanoate;trifluoromethanesulfonate with MolForge

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Related Compounds

10-(2-isobutyl-5-(1-methoxy-1-oxopropan-2-yl)phenyl)-10H-phenoxathiin-10-ium trifluoromethanesulfonate
CID 165436446
Gemfibrozil methylester-derived thianthrenium salt
CID 138961685
Ethyl 2-[2-methyl-4-[2-methyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylphenoxy]acetate
CID 20768109
Methyl 5-[2,5-dimethyl-4-(trifluoromethylsulfinyl)phenoxy]-2,2-dimethylpentanoate
CID 171487114
Methyl 5-(2,5-dimethyl-4-phenylsulfanylphenoxy)-2,2-dimethylpentanoate
CID 164667541
Methyl 5-(2,5-dimethyl-4-thianthren-5-ium-5-ylphenoxy)-2,2-dimethylpentanoate
CID 138961674
Methyl 5-(2,5-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)-2,2-dimethylpentanoate
CID 165436431

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,5-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)-2,2-dimethylpentanoate;trifluoromethanesulfonate?
The IUPAC name of methyl 5-(2,5-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)-2,2-dimethylpentanoate;trifluoromethanesulfonate (CID 165436430) is methyl 5-(2,5-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)-2,2-dimethylpentanoate;trifluoromethanesulfonate.
What is the SMILES notation for methyl 5-(2,5-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)-2,2-dimethylpentanoate;trifluoromethanesulfonate?
The canonical SMILES for methyl 5-(2,5-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)-2,2-dimethylpentanoate;trifluoromethanesulfonate is COC(=O)C(C)(C)CCCOc1cc(C)c([S+]2c3ccccc3Oc3ccccc32)cc1C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of methyl 5-(2,5-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)-2,2-dimethylpentanoate;trifluoromethanesulfonate?
The InChIKey is QOMWTXPQIRXKMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H31O4S.CHF3O3S/c1-19-18-26(20(2)17-23(19)31-16-10-15-28(3,4)27(29)30-5)33-24-13-8-6-11-21(24)32-22-12-7-9-14-25(22)33;2-1(3,4)8(5,6)7/h6-9,11-14,17-18H,10,15-16H2,1-5H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of methyl 5-(2,5-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)-2,2-dimethylpentanoate;trifluoromethanesulfonate?
methyl 5-(2,5-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)-2,2-dimethylpentanoate;trifluoromethanesulfonate has a molecular weight of 612.69 g/mol, XLogP of 6.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,5-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)-2,2-dimethylpentanoate;trifluoromethanesulfonate is sourced from PubChem (CID 165436430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).