2,2,2-trifluoroethyl 10-phenylphenoxathiin-10-ium-2-carboxylate

C21H14F3O3S+ — CID 164747578

IUPAC2,2,2-trifluoroethyl 10-phenylphenoxathiin-10-ium-2-carboxylate
SMILESO=C(OCC(F)(F)F)c1ccc2c(c1)[S+](c1ccccc1)c1ccccc1O2
InChIInChI=1S/C21H14F3O3S/c22-21(23,24)13-26-20(25)14-10-11-17-19(12-14)28(15-6-2-1-3-7-15)18-9-5-4-8-16(18)27-17/h1-12H,13H2/q+1
InChIKeyDNTSHKCTYZKVKY-UHFFFAOYSA-N
MW403.40 g/mol
LogP5.61
Rot. Bonds3

About 2,2,2-trifluoroethyl 10-phenylphenoxathiin-10-ium-2-carboxylate

2,2,2-trifluoroethyl 10-phenylphenoxathiin-10-ium-2-carboxylate (PubChem CID 164747578) has the molecular formula C21H14F3O3S+ and a molecular weight of 403.40 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 10-phenylphenoxathiin-10-ium-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 10-phenylphenoxathiin-10-ium-2-carboxylate
PubChem CID164747578
Molecular FormulaC21H14F3O3S+
Molecular Weight403.40 g/mol
Exact Mass403.06
IUPAC Name2,2,2-trifluoroethyl 10-phenylphenoxathiin-10-ium-2-carboxylate
SMILESO=C(OCC(F)(F)F)c1ccc2c(c1)[S+](c1ccccc1)c1ccccc1O2
InChIInChI=1S/C21H14F3O3S/c22-21(23,24)13-26-20(25)14-10-11-17-19(12-14)28(15-6-2-1-3-7-15)18-9-5-4-8-16(18)27-17/h1-12H,13H2/q+1
InChIKeyDNTSHKCTYZKVKY-UHFFFAOYSA-N
XLogP5.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.40
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

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
2-Carboxyphenoxathiin-10,10-dioxide
CID 15854266
1-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-4-phenylbutane-1,4-dione
CID 78324154
1-Phenoxathiin-2-ylpropan-1-one
CID 515179
2-Formylphenoxathin
CID 615047
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
(Z)-4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)thio)benzoic acid
CID 162623272

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 10-phenylphenoxathiin-10-ium-2-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 10-phenylphenoxathiin-10-ium-2-carboxylate (CID 164747578) is 2,2,2-trifluoroethyl 10-phenylphenoxathiin-10-ium-2-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 10-phenylphenoxathiin-10-ium-2-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 10-phenylphenoxathiin-10-ium-2-carboxylate is O=C(OCC(F)(F)F)c1ccc2c(c1)[S+](c1ccccc1)c1ccccc1O2.
What is the InChIKey of 2,2,2-trifluoroethyl 10-phenylphenoxathiin-10-ium-2-carboxylate?
The InChIKey is DNTSHKCTYZKVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3O3S/c22-21(23,24)13-26-20(25)14-10-11-17-19(12-14)28(15-6-2-1-3-7-15)18-9-5-4-8-16(18)27-17/h1-12H,13H2/q+1.
What are the key properties of 2,2,2-trifluoroethyl 10-phenylphenoxathiin-10-ium-2-carboxylate?
2,2,2-trifluoroethyl 10-phenylphenoxathiin-10-ium-2-carboxylate has a molecular weight of 403.40 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 10-phenylphenoxathiin-10-ium-2-carboxylate is sourced from PubChem (CID 164747578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).