10-[2-(2-methylpropoxy)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate

C23H21F3O5S2 — CID 165436438

IUPAC10-[2-(2-methylpropoxy)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate
SMILESCC(C)COc1ccccc1[S+]1c2ccccc2Oc2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C22H21O2S.CHF3O3S/c1-16(2)15-23-17-9-3-6-12-20(17)25-21-13-7-4-10-18(21)24-19-11-5-8-14-22(19)25;2-1(3,4)8(5,6)7/h3-14,16H,15H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyIEJRYNAZASUOSG-UHFFFAOYSA-M
MW498.54 g/mol
LogP5.97
Rot. Bonds4

About 10-[2-(2-methylpropoxy)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate

10-[2-(2-methylpropoxy)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate (PubChem CID 165436438) has the molecular formula C23H21F3O5S2 and a molecular weight of 498.54 g/mol. Its IUPAC name is 10-[2-(2-methylpropoxy)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name10-[2-(2-methylpropoxy)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate
PubChem CID165436438
Molecular FormulaC23H21F3O5S2
Molecular Weight498.54 g/mol
Exact Mass498.08
IUPAC Name10-[2-(2-methylpropoxy)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate
SMILESCC(C)COc1ccccc1[S+]1c2ccccc2Oc2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C22H21O2S.CHF3O3S/c1-16(2)15-23-17-9-3-6-12-20(17)25-21-13-7-4-10-18(21)24-19-11-5-8-14-22(19)25;2-1(3,4)8(5,6)7/h3-14,16H,15H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyIEJRYNAZASUOSG-UHFFFAOYSA-M
XLogP5.97
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.54
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

Phenoxathiin, 10,10-dioxide
CID 70369
2-Ethoxy-phenoxathiine 10,10-dioxide
CID 10850054
(4-Methoxyphenyl)diphenylsulfonium triflate
CID 11619123
(4-Phenoxyphenyl)diphenylsulfonium triflate
CID 16213833
Phenyl(1,1-difluoro-5-phenoxypentyl) sulfone
CID 12155714
1-(Benzenesulfonyl)phenoxathiine 10,10-dioxide
CID 10595448
1-Phenylsulfanylphenoxathiine 10,10-dioxide
CID 10854648
Bis[4-(4-fluorophenylsulfonyl)phenyl] ether
CID 20391979
Bis(4-methoxyphenyl)(phenyl)sulfonium trifluoromethanesulfonate
CID 23132938
(2-Phenoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 60164890
Trifluoromethanesulfonate;10-(trifluoromethyl)phenoxathiin-5-ium
CID 88528330
1,1-Difluoro-4-phenoxybutylphenyl sulfone
CID 11198172

Frequently Asked Questions

What is the IUPAC name of 10-[2-(2-methylpropoxy)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate?
The IUPAC name of 10-[2-(2-methylpropoxy)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate (CID 165436438) is 10-[2-(2-methylpropoxy)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate.
What is the SMILES notation for 10-[2-(2-methylpropoxy)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate?
The canonical SMILES for 10-[2-(2-methylpropoxy)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate is CC(C)COc1ccccc1[S+]1c2ccccc2Oc2ccccc21.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 10-[2-(2-methylpropoxy)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate?
The InChIKey is IEJRYNAZASUOSG-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H21O2S.CHF3O3S/c1-16(2)15-23-17-9-3-6-12-20(17)25-21-13-7-4-10-18(21)24-19-11-5-8-14-22(19)25;2-1(3,4)8(5,6)7/h3-14,16H,15H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 10-[2-(2-methylpropoxy)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate?
10-[2-(2-methylpropoxy)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate has a molecular weight of 498.54 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(2-methylpropoxy)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate is sourced from PubChem (CID 165436438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).