ethyl 10-phenylphenoxathiin-10-ium-2-carboxylate

C21H17O3S+ — CID 164747487

IUPACethyl 10-phenylphenoxathiin-10-ium-2-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)[S+](c1ccccc1)c1ccccc1O2
InChIInChI=1S/C21H17O3S/c1-2-23-21(22)15-12-13-18-20(14-15)25(16-8-4-3-5-9-16)19-11-7-6-10-17(19)24-18/h3-14H,2H2,1H3/q+1
InChIKeyONFVAHNHNYLGLQ-UHFFFAOYSA-N
MW349.43 g/mol
LogP5.06
Rot. Bonds3

About ethyl 10-phenylphenoxathiin-10-ium-2-carboxylate

ethyl 10-phenylphenoxathiin-10-ium-2-carboxylate (PubChem CID 164747487) has the molecular formula C21H17O3S+ and a molecular weight of 349.43 g/mol. Its IUPAC name is ethyl 10-phenylphenoxathiin-10-ium-2-carboxylate.

Molecular Properties

Compound Nameethyl 10-phenylphenoxathiin-10-ium-2-carboxylate
PubChem CID164747487
Molecular FormulaC21H17O3S+
Molecular Weight349.43 g/mol
Exact Mass349.09
IUPAC Nameethyl 10-phenylphenoxathiin-10-ium-2-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)[S+](c1ccccc1)c1ccccc1O2
InChIInChI=1S/C21H17O3S/c1-2-23-21(22)15-12-13-18-20(14-15)25(16-8-4-3-5-9-16)19-11-7-6-10-17(19)24-18/h3-14H,2H2,1H3/q+1
InChIKeyONFVAHNHNYLGLQ-UHFFFAOYSA-N
XLogP5.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.43
LogP ≤ 55.06
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-(10,10-Dioxophenoxathiin-2-yl)ethanone
CID 515177
2-(4-methoxyphenyl)-4H-3,1-benzoxathiin-4-one
CID 2920736
Ethyl 4-[5-(5-methyl-2-thienyl)pentoxy]benzoate
CID 3007752
1-(8-Acetylphenoxathiin-2-yl)ethanone
CID 467587
2-Acetylphenoxathiin
CID 515174
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
(R)-5-(4-methoxyphenyl)-3-(phenoxathiin-4-yl)cyclohex-2-enone
CID 42628141
2-Carboxyphenoxathiin-10,10-dioxide
CID 15854266
4-Acetyl-2-(methylthio)phenyl benzoate
CID 13961060
1-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-4-phenylbutane-1,4-dione
CID 78324154
Methyl phenoxathiine-4-carboxylate
CID 336542

Frequently Asked Questions

What is the IUPAC name of ethyl 10-phenylphenoxathiin-10-ium-2-carboxylate?
The IUPAC name of ethyl 10-phenylphenoxathiin-10-ium-2-carboxylate (CID 164747487) is ethyl 10-phenylphenoxathiin-10-ium-2-carboxylate.
What is the SMILES notation for ethyl 10-phenylphenoxathiin-10-ium-2-carboxylate?
The canonical SMILES for ethyl 10-phenylphenoxathiin-10-ium-2-carboxylate is CCOC(=O)c1ccc2c(c1)[S+](c1ccccc1)c1ccccc1O2.
What is the InChIKey of ethyl 10-phenylphenoxathiin-10-ium-2-carboxylate?
The InChIKey is ONFVAHNHNYLGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17O3S/c1-2-23-21(22)15-12-13-18-20(14-15)25(16-8-4-3-5-9-16)19-11-7-6-10-17(19)24-18/h3-14H,2H2,1H3/q+1.
What are the key properties of ethyl 10-phenylphenoxathiin-10-ium-2-carboxylate?
ethyl 10-phenylphenoxathiin-10-ium-2-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-phenylphenoxathiin-10-ium-2-carboxylate is sourced from PubChem (CID 164747487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).