methyl 2-[4-(2-methylpropyl)-3-phenoxathiin-10-ium-10-ylphenyl]propanoate;trifluoromethanesulfonate

C27H27F3O6S2 — CID 165436446

IUPACmethyl 2-[4-(2-methylpropyl)-3-phenoxathiin-10-ium-10-ylphenyl]propanoate;trifluoromethanesulfonate
SMILESCOC(=O)C(C)c1ccc(CC(C)C)c([S+]2c3ccccc3Oc3ccccc32)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C26H27O3S.CHF3O3S/c1-17(2)15-20-14-13-19(18(3)26(27)28-4)16-25(20)30-23-11-7-5-9-21(23)29-22-10-6-8-12-24(22)30;2-1(3,4)8(5,6)7/h5-14,16-18H,15H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyHNYHAQZYSOEGNE-UHFFFAOYSA-M
MW568.64 g/mol
LogP6.41
Rot. Bonds5

About methyl 2-[4-(2-methylpropyl)-3-phenoxathiin-10-ium-10-ylphenyl]propanoate;trifluoromethanesulfonate

methyl 2-[4-(2-methylpropyl)-3-phenoxathiin-10-ium-10-ylphenyl]propanoate;trifluoromethanesulfonate (PubChem CID 165436446) has the molecular formula C27H27F3O6S2 and a molecular weight of 568.64 g/mol. Its IUPAC name is methyl 2-[4-(2-methylpropyl)-3-phenoxathiin-10-ium-10-ylphenyl]propanoate;trifluoromethanesulfonate.

Molecular Properties

Compound Namemethyl 2-[4-(2-methylpropyl)-3-phenoxathiin-10-ium-10-ylphenyl]propanoate;trifluoromethanesulfonate
PubChem CID165436446
Molecular FormulaC27H27F3O6S2
Molecular Weight568.64 g/mol
Exact Mass568.12
IUPAC Namemethyl 2-[4-(2-methylpropyl)-3-phenoxathiin-10-ium-10-ylphenyl]propanoate;trifluoromethanesulfonate
SMILESCOC(=O)C(C)c1ccc(CC(C)C)c([S+]2c3ccccc3Oc3ccccc32)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C26H27O3S.CHF3O3S/c1-17(2)15-20-14-13-19(18(3)26(27)28-4)16-25(20)30-23-11-7-5-9-21(23)29-22-10-6-8-12-24(22)30;2-1(3,4)8(5,6)7/h5-14,16-18H,15H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyHNYHAQZYSOEGNE-UHFFFAOYSA-M
XLogP6.41
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.64
LogP ≤ 56.41
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

(S)-10-(2-methoxy-6-(1-methoxy-1-oxopropan-2-yl)naphthalen-1-yl)-10H-phenoxathiin-10-ium trifluoromethanesulfonate
CID 165436428
10-(4-((5-methoxy-4,4-dimethyl-5-oxopentyl)oxy)-2,5-dimethylphenyl)-10H-phenoxathiin-10-ium trifluoromethanesulfonate
CID 165436430
10-(5-benzoyl-2-methoxyphenyl)-10H-phenoxathiin-10-ium trifluoromethanesulfonate
CID 165436444
Ethyl 2-(8-fluorophenoxathiin-2-yl)propanoate
CID 53791567
2-(7-Fluoro-10,10-dioxophenoxathiin-2-yl)butanoic acid
CID 54300191
2-(8-Fluoro-10,10-dioxophenoxathiin-2-yl)propanoic acid
CID 54337920
Ethyl 2-(8-fluoro-10,10-dioxophenoxathiin-2-yl)propanoate
CID 54505819
2-(7-Fluoro-10,10-dioxophenoxathiin-2-yl)propanoic acid
CID 54539474
ethyl (3R)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-propan-2-ylsulfonylphenyl]methoxy]phenyl]butanoate
CID 57706369
ethyl (3S)-4-cyclopropyl-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-propan-2-ylsulfonylphenyl]methoxy]phenyl]butanoate
CID 57707045
ethyl 2-[(6aR,8R,10aS)-1,4-difluoro-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromen-8-yl]acetate
CID 58950083
[3-Ethoxy-5-(4'-trifluoromethyl-biphenyl-3-sulfonyl)phenyl]-acetic acid methyl ester
CID 59820276

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-methylpropyl)-3-phenoxathiin-10-ium-10-ylphenyl]propanoate;trifluoromethanesulfonate?
The IUPAC name of methyl 2-[4-(2-methylpropyl)-3-phenoxathiin-10-ium-10-ylphenyl]propanoate;trifluoromethanesulfonate (CID 165436446) is methyl 2-[4-(2-methylpropyl)-3-phenoxathiin-10-ium-10-ylphenyl]propanoate;trifluoromethanesulfonate.
What is the SMILES notation for methyl 2-[4-(2-methylpropyl)-3-phenoxathiin-10-ium-10-ylphenyl]propanoate;trifluoromethanesulfonate?
The canonical SMILES for methyl 2-[4-(2-methylpropyl)-3-phenoxathiin-10-ium-10-ylphenyl]propanoate;trifluoromethanesulfonate is COC(=O)C(C)c1ccc(CC(C)C)c([S+]2c3ccccc3Oc3ccccc32)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of methyl 2-[4-(2-methylpropyl)-3-phenoxathiin-10-ium-10-ylphenyl]propanoate;trifluoromethanesulfonate?
The InChIKey is HNYHAQZYSOEGNE-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H27O3S.CHF3O3S/c1-17(2)15-20-14-13-19(18(3)26(27)28-4)16-25(20)30-23-11-7-5-9-21(23)29-22-10-6-8-12-24(22)30;2-1(3,4)8(5,6)7/h5-14,16-18H,15H2,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of methyl 2-[4-(2-methylpropyl)-3-phenoxathiin-10-ium-10-ylphenyl]propanoate;trifluoromethanesulfonate?
methyl 2-[4-(2-methylpropyl)-3-phenoxathiin-10-ium-10-ylphenyl]propanoate;trifluoromethanesulfonate has a molecular weight of 568.64 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-methylpropyl)-3-phenoxathiin-10-ium-10-ylphenyl]propanoate;trifluoromethanesulfonate is sourced from PubChem (CID 165436446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).