10-[4-(2-methylpropoxy)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate

C23H21F3O5S2 — CID 165436436

IUPAC10-[4-(2-methylpropoxy)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate
SMILESCC(C)COc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C22H21O2S.CHF3O3S/c1-16(2)15-23-17-11-13-18(14-12-17)25-21-9-5-3-7-19(21)24-20-8-4-6-10-22(20)25;2-1(3,4)8(5,6)7/h3-14,16H,15H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyWFQBEXHUNXQMFT-UHFFFAOYSA-M
MW498.54 g/mol
LogP5.97
Rot. Bonds4

About 10-[4-(2-methylpropoxy)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate

10-[4-(2-methylpropoxy)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate (PubChem CID 165436436) has the molecular formula C23H21F3O5S2 and a molecular weight of 498.54 g/mol. Its IUPAC name is 10-[4-(2-methylpropoxy)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name10-[4-(2-methylpropoxy)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate
PubChem CID165436436
Molecular FormulaC23H21F3O5S2
Molecular Weight498.54 g/mol
Exact Mass498.08
IUPAC Name10-[4-(2-methylpropoxy)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate
SMILESCC(C)COc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C22H21O2S.CHF3O3S/c1-16(2)15-23-17-11-13-18(14-12-17)25-21-9-5-3-7-19(21)24-20-8-4-6-10-22(20)25;2-1(3,4)8(5,6)7/h3-14,16H,15H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyWFQBEXHUNXQMFT-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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Frequently Asked Questions

What is the IUPAC name of 10-[4-(2-methylpropoxy)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate?
The IUPAC name of 10-[4-(2-methylpropoxy)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate (CID 165436436) is 10-[4-(2-methylpropoxy)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate.
What is the SMILES notation for 10-[4-(2-methylpropoxy)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate?
The canonical SMILES for 10-[4-(2-methylpropoxy)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate is CC(C)COc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 10-[4-(2-methylpropoxy)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate?
The InChIKey is WFQBEXHUNXQMFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H21O2S.CHF3O3S/c1-16(2)15-23-17-11-13-18(14-12-17)25-21-9-5-3-7-19(21)24-20-8-4-6-10-22(20)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-[4-(2-methylpropoxy)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate?
10-[4-(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-[4-(2-methylpropoxy)phenyl]phenoxathiin-10-ium;trifluoromethanesulfonate is sourced from PubChem (CID 165436436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).