methyl 2-(6-methoxy-5-phenoxathiin-10-ium-10-ylnaphthalen-2-yl)propanoate;trifluoromethanesulfonate

C28H23F3O7S2 — CID 165436428

IUPACmethyl 2-(6-methoxy-5-phenoxathiin-10-ium-10-ylnaphthalen-2-yl)propanoate;trifluoromethanesulfonate
SMILESCOC(=O)C(C)c1ccc2c([S+]3c4ccccc4Oc4ccccc43)c(OC)ccc2c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C27H23O4S.CHF3O3S/c1-17(27(28)30-3)18-12-14-20-19(16-18)13-15-23(29-2)26(20)32-24-10-6-4-8-21(24)31-22-9-5-7-11-25(22)32;2-1(3,4)8(5,6)7/h4-17H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyWHHLYOBIYQRMSK-UHFFFAOYSA-M
MW592.61 g/mol
LogP6.38
Rot. Bonds4

About methyl 2-(6-methoxy-5-phenoxathiin-10-ium-10-ylnaphthalen-2-yl)propanoate;trifluoromethanesulfonate

methyl 2-(6-methoxy-5-phenoxathiin-10-ium-10-ylnaphthalen-2-yl)propanoate;trifluoromethanesulfonate (PubChem CID 165436428) has the molecular formula C28H23F3O7S2 and a molecular weight of 592.61 g/mol. Its IUPAC name is methyl 2-(6-methoxy-5-phenoxathiin-10-ium-10-ylnaphthalen-2-yl)propanoate;trifluoromethanesulfonate.

Molecular Properties

Compound Namemethyl 2-(6-methoxy-5-phenoxathiin-10-ium-10-ylnaphthalen-2-yl)propanoate;trifluoromethanesulfonate
PubChem CID165436428
Molecular FormulaC28H23F3O7S2
Molecular Weight592.61 g/mol
Exact Mass592.08
IUPAC Namemethyl 2-(6-methoxy-5-phenoxathiin-10-ium-10-ylnaphthalen-2-yl)propanoate;trifluoromethanesulfonate
SMILESCOC(=O)C(C)c1ccc2c([S+]3c4ccccc4Oc4ccccc43)c(OC)ccc2c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C27H23O4S.CHF3O3S/c1-17(27(28)30-3)18-12-14-20-19(16-18)13-15-23(29-2)26(20)32-24-10-6-4-8-21(24)31-22-9-5-7-11-25(22)32;2-1(3,4)8(5,6)7/h4-17H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyWHHLYOBIYQRMSK-UHFFFAOYSA-M
XLogP6.38
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.61
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[(1S)-1-naphthalen-2-ylethyl] 2-[4-[(E)-3-(benzenesulfonyl)prop-2-enoxy]phenyl]acetate
CID 145970235
5,5-difluoro-5-(phenylsulfonyl)pentyl (S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 163297782
10-((8R,9S,13S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-2-yl)-10H-phenoxathiin-10-ium trifluoromethanesulfonate
CID 165436426
10-(2-isobutyl-5-(1-methoxy-1-oxopropan-2-yl)phenyl)-10H-phenoxathiin-10-ium trifluoromethanesulfonate
CID 165436446
2-[3,5-Bis(trifluoromethyl)phenyl]sulfonylethyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 21583028
[1-(4-Methoxyphenyl)-9-oxothioxanthen-4-yl] trifluoromethanesulfonate
CID 101570375
[2-Methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate
CID 18688734
Methyl 7-phenylmethoxy-4-(trifluoromethylsulfonyl)naphthalene-2-carboxylate
CID 19027153
[2-[2-[(2-Methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate
CID 23132670
Ethyl 6-methylsulfanyl-4-phenyl-7-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 59590482
Methyl 2-[4-(difluoromethylsulfanyl)-6-methoxynaphthalen-2-yl]propanoate
CID 70590178
Triphenylsulfonium 1,1,3,3,3-pentafluoro-2-(6-methacryloyloxy-naphthalene-2-carbonyloxy)-propane-1-sulfonate
CID 86639516

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-methoxy-5-phenoxathiin-10-ium-10-ylnaphthalen-2-yl)propanoate;trifluoromethanesulfonate?
The IUPAC name of methyl 2-(6-methoxy-5-phenoxathiin-10-ium-10-ylnaphthalen-2-yl)propanoate;trifluoromethanesulfonate (CID 165436428) is methyl 2-(6-methoxy-5-phenoxathiin-10-ium-10-ylnaphthalen-2-yl)propanoate;trifluoromethanesulfonate.
What is the SMILES notation for methyl 2-(6-methoxy-5-phenoxathiin-10-ium-10-ylnaphthalen-2-yl)propanoate;trifluoromethanesulfonate?
The canonical SMILES for methyl 2-(6-methoxy-5-phenoxathiin-10-ium-10-ylnaphthalen-2-yl)propanoate;trifluoromethanesulfonate is COC(=O)C(C)c1ccc2c([S+]3c4ccccc4Oc4ccccc43)c(OC)ccc2c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of methyl 2-(6-methoxy-5-phenoxathiin-10-ium-10-ylnaphthalen-2-yl)propanoate;trifluoromethanesulfonate?
The InChIKey is WHHLYOBIYQRMSK-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H23O4S.CHF3O3S/c1-17(27(28)30-3)18-12-14-20-19(16-18)13-15-23(29-2)26(20)32-24-10-6-4-8-21(24)31-22-9-5-7-11-25(22)32;2-1(3,4)8(5,6)7/h4-17H,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of methyl 2-(6-methoxy-5-phenoxathiin-10-ium-10-ylnaphthalen-2-yl)propanoate;trifluoromethanesulfonate?
methyl 2-(6-methoxy-5-phenoxathiin-10-ium-10-ylnaphthalen-2-yl)propanoate;trifluoromethanesulfonate has a molecular weight of 592.61 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-methoxy-5-phenoxathiin-10-ium-10-ylnaphthalen-2-yl)propanoate;trifluoromethanesulfonate is sourced from PubChem (CID 165436428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).