10-[2-methoxy-5-(trifluoromethyl)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate

C21H14F6O5S2 — CID 165436401

IUPAC10-[2-methoxy-5-(trifluoromethyl)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate
SMILESCOc1ccc(C(F)(F)F)cc1[S+]1c2ccccc2Oc2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H14F3O2S.CHF3O3S/c1-24-14-11-10-13(20(21,22)23)12-19(14)26-17-8-4-2-6-15(17)25-16-7-3-5-9-18(16)26;2-1(3,4)8(5,6)7/h2-12H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyZEOKFWARYDMYNH-UHFFFAOYSA-M
MW524.46 g/mol
LogP5.97
Rot. Bonds2

About 10-[2-methoxy-5-(trifluoromethyl)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate

10-[2-methoxy-5-(trifluoromethyl)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate (PubChem CID 165436401) has the molecular formula C21H14F6O5S2 and a molecular weight of 524.46 g/mol. Its IUPAC name is 10-[2-methoxy-5-(trifluoromethyl)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name10-[2-methoxy-5-(trifluoromethyl)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate
PubChem CID165436401
Molecular FormulaC21H14F6O5S2
Molecular Weight524.46 g/mol
Exact Mass524.02
IUPAC Name10-[2-methoxy-5-(trifluoromethyl)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate
SMILESCOc1ccc(C(F)(F)F)cc1[S+]1c2ccccc2Oc2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H14F3O2S.CHF3O3S/c1-24-14-11-10-13(20(21,22)23)12-19(14)26-17-8-4-2-6-15(17)25-16-7-3-5-9-18(16)26;2-1(3,4)8(5,6)7/h2-12H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyZEOKFWARYDMYNH-UHFFFAOYSA-M
XLogP5.97
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.46
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

6-Ethyl-3-trifluoromethyl-2,3-dihydro-benzo[1,4]oxathiine 4,4-dioxide
CID 571273
2,8-Dimethylphenoxathiin
CID 186060
4-Ethyl-phenoxathiine 10,10-dioxide
CID 10730054
2-Ethyl-phenoxathiine 10,10-dioxide
CID 10848921
4-Methyl-phenoxathiine 10,10-dioxide
CID 44307520
2-Methylphenoxathiin
CID 138662
2-Methylphenoxathiine 10,10-dioxide
CID 44307533
2-(Trifluoromethyl)phenoxathiine 10,10-dioxide
CID 10542201
Trifluoromethanesulfonate;10-(trifluoromethyl)phenoxathiin-5-ium
CID 88528330
6-Methyl-3-(trifluoromethyl)-2,3-dihydro-1,4-benzoxathiine 4-oxide
CID 573518
2-Fluoro-8-methylphenoxathiine
CID 85865703
1-[5,5-Bis(benzenesulfonyl)-5-fluoropenta-1,2-dienyl]-4-methoxybenzene
CID 135062258

Frequently Asked Questions

What is the IUPAC name of 10-[2-methoxy-5-(trifluoromethyl)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate?
The IUPAC name of 10-[2-methoxy-5-(trifluoromethyl)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate (CID 165436401) is 10-[2-methoxy-5-(trifluoromethyl)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate.
What is the SMILES notation for 10-[2-methoxy-5-(trifluoromethyl)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate?
The canonical SMILES for 10-[2-methoxy-5-(trifluoromethyl)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate is COc1ccc(C(F)(F)F)cc1[S+]1c2ccccc2Oc2ccccc21.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 10-[2-methoxy-5-(trifluoromethyl)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate?
The InChIKey is ZEOKFWARYDMYNH-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H14F3O2S.CHF3O3S/c1-24-14-11-10-13(20(21,22)23)12-19(14)26-17-8-4-2-6-15(17)25-16-7-3-5-9-18(16)26;2-1(3,4)8(5,6)7/h2-12H,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 10-[2-methoxy-5-(trifluoromethyl)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate?
10-[2-methoxy-5-(trifluoromethyl)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate has a molecular weight of 524.46 g/mol, XLogP of 5.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-methoxy-5-(trifluoromethyl)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate is sourced from PubChem (CID 165436401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).