(4-methoxy-3-phenoxathiin-10-ium-10-ylphenyl)-phenylmethanone;trifluoromethanesulfonate

C27H19F3O6S2 — CID 165436444

IUPAC(4-methoxy-3-phenoxathiin-10-ium-10-ylphenyl)-phenylmethanone;trifluoromethanesulfonate
SMILESCOc1ccc(C(=O)c2ccccc2)cc1[S+]1c2ccccc2Oc2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C26H19O3S.CHF3O3S/c1-28-20-16-15-19(26(27)18-9-3-2-4-10-18)17-25(20)30-23-13-7-5-11-21(23)29-22-12-6-8-14-24(22)30;2-1(3,4)8(5,6)7/h2-17H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyVVDONXURWJMONF-UHFFFAOYSA-M
MW560.57 g/mol
LogP6.18
Rot. Bonds4

About (4-methoxy-3-phenoxathiin-10-ium-10-ylphenyl)-phenylmethanone;trifluoromethanesulfonate

(4-methoxy-3-phenoxathiin-10-ium-10-ylphenyl)-phenylmethanone;trifluoromethanesulfonate (PubChem CID 165436444) has the molecular formula C27H19F3O6S2 and a molecular weight of 560.57 g/mol. Its IUPAC name is (4-methoxy-3-phenoxathiin-10-ium-10-ylphenyl)-phenylmethanone;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-methoxy-3-phenoxathiin-10-ium-10-ylphenyl)-phenylmethanone;trifluoromethanesulfonate
PubChem CID165436444
Molecular FormulaC27H19F3O6S2
Molecular Weight560.57 g/mol
Exact Mass560.06
IUPAC Name(4-methoxy-3-phenoxathiin-10-ium-10-ylphenyl)-phenylmethanone;trifluoromethanesulfonate
SMILESCOc1ccc(C(=O)c2ccccc2)cc1[S+]1c2ccccc2Oc2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C26H19O3S.CHF3O3S/c1-28-20-16-15-19(26(27)18-9-3-2-4-10-18)17-25(20)30-23-13-7-5-11-21(23)29-22-12-6-8-14-24(22)30;2-1(3,4)8(5,6)7/h2-17H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyVVDONXURWJMONF-UHFFFAOYSA-M
XLogP6.18
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.57
LogP ≤ 56.18
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

1-(10,10-Dioxophenoxathiin-2-yl)ethanone
CID 515177
1-(8-Acetyl-10,10-dioxophenoxathiin-3-yl)ethanone
CID 10757764
1-(8-Acetylphenoxathiin-2-yl)ethanone
CID 467587
2-Acetylphenoxathiin
CID 515174
1-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione
CID 78320374
1-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione
CID 78323856
1-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione
CID 78323858
1-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-4-phenylbutane-1,4-dione
CID 78324154
1-Phenoxathiin-2-ylpropan-1-one
CID 515179
Dimethyl-(2-oxo-2-phenoxathiin-2-yl-ethyl)sulfonium
CID 392080
1-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione
CID 78320375
4,4-Bis(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-3-phenylbutan-1-one
CID 135060809

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-3-phenoxathiin-10-ium-10-ylphenyl)-phenylmethanone;trifluoromethanesulfonate?
The IUPAC name of (4-methoxy-3-phenoxathiin-10-ium-10-ylphenyl)-phenylmethanone;trifluoromethanesulfonate (CID 165436444) is (4-methoxy-3-phenoxathiin-10-ium-10-ylphenyl)-phenylmethanone;trifluoromethanesulfonate.
What is the SMILES notation for (4-methoxy-3-phenoxathiin-10-ium-10-ylphenyl)-phenylmethanone;trifluoromethanesulfonate?
The canonical SMILES for (4-methoxy-3-phenoxathiin-10-ium-10-ylphenyl)-phenylmethanone;trifluoromethanesulfonate is COc1ccc(C(=O)c2ccccc2)cc1[S+]1c2ccccc2Oc2ccccc21.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4-methoxy-3-phenoxathiin-10-ium-10-ylphenyl)-phenylmethanone;trifluoromethanesulfonate?
The InChIKey is VVDONXURWJMONF-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H19O3S.CHF3O3S/c1-28-20-16-15-19(26(27)18-9-3-2-4-10-18)17-25(20)30-23-13-7-5-11-21(23)29-22-12-6-8-14-24(22)30;2-1(3,4)8(5,6)7/h2-17H,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (4-methoxy-3-phenoxathiin-10-ium-10-ylphenyl)-phenylmethanone;trifluoromethanesulfonate?
(4-methoxy-3-phenoxathiin-10-ium-10-ylphenyl)-phenylmethanone;trifluoromethanesulfonate has a molecular weight of 560.57 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-3-phenoxathiin-10-ium-10-ylphenyl)-phenylmethanone;trifluoromethanesulfonate is sourced from PubChem (CID 165436444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).