2-methoxyethyl 10-phenylphenoxathiin-10-ium-2-carboxylate

C22H19O4S+ — CID 164747357

IUPAC2-methoxyethyl 10-phenylphenoxathiin-10-ium-2-carboxylate
SMILESCOCCOC(=O)c1ccc2c(c1)[S+](c1ccccc1)c1ccccc1O2
InChIInChI=1S/C22H19O4S/c1-24-13-14-25-22(23)16-11-12-19-21(15-16)27(17-7-3-2-4-8-17)20-10-6-5-9-18(20)26-19/h2-12,15H,13-14H2,1H3/q+1
InChIKeyJIWDUZPXDNUGHF-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.69
Rot. Bonds5

About 2-methoxyethyl 10-phenylphenoxathiin-10-ium-2-carboxylate

2-methoxyethyl 10-phenylphenoxathiin-10-ium-2-carboxylate (PubChem CID 164747357) has the molecular formula C22H19O4S+ and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-methoxyethyl 10-phenylphenoxathiin-10-ium-2-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 10-phenylphenoxathiin-10-ium-2-carboxylate
PubChem CID164747357
Molecular FormulaC22H19O4S+
Molecular Weight379.46 g/mol
Exact Mass379.10
IUPAC Name2-methoxyethyl 10-phenylphenoxathiin-10-ium-2-carboxylate
SMILESCOCCOC(=O)c1ccc2c(c1)[S+](c1ccccc1)c1ccccc1O2
InChIInChI=1S/C22H19O4S/c1-24-13-14-25-22(23)16-11-12-19-21(15-16)27(17-7-3-2-4-8-17)20-10-6-5-9-18(20)26-19/h2-12,15H,13-14H2,1H3/q+1
InChIKeyJIWDUZPXDNUGHF-UHFFFAOYSA-N
XLogP4.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)-4H-3,1-benzoxathiin-4-one
CID 2920736
1-(8-Acetylphenoxathiin-2-yl)ethanone
CID 467587
2-Acetylphenoxathiin
CID 515174
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
3-[3-(2-Carboxyethyl)-4-(6-phenylhexoxy)phenyl]sulfanylbenzoic acid
CID 14739706
1-Phenoxathiin-2-ylpropan-1-one
CID 515179
Dimethyl phenoxathiine-4,6-dicarboxylate
CID 336694
2-Formylphenoxathin
CID 615047
Dimethyl-(2-oxo-2-phenoxathiin-2-yl-ethyl)sulfonium
CID 392080
2-Phenoxathiincarboxylic acid
CID 820062

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 10-phenylphenoxathiin-10-ium-2-carboxylate?
The IUPAC name of 2-methoxyethyl 10-phenylphenoxathiin-10-ium-2-carboxylate (CID 164747357) is 2-methoxyethyl 10-phenylphenoxathiin-10-ium-2-carboxylate.
What is the SMILES notation for 2-methoxyethyl 10-phenylphenoxathiin-10-ium-2-carboxylate?
The canonical SMILES for 2-methoxyethyl 10-phenylphenoxathiin-10-ium-2-carboxylate is COCCOC(=O)c1ccc2c(c1)[S+](c1ccccc1)c1ccccc1O2.
What is the InChIKey of 2-methoxyethyl 10-phenylphenoxathiin-10-ium-2-carboxylate?
The InChIKey is JIWDUZPXDNUGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19O4S/c1-24-13-14-25-22(23)16-11-12-19-21(15-16)27(17-7-3-2-4-8-17)20-10-6-5-9-18(20)26-19/h2-12,15H,13-14H2,1H3/q+1.
What are the key properties of 2-methoxyethyl 10-phenylphenoxathiin-10-ium-2-carboxylate?
2-methoxyethyl 10-phenylphenoxathiin-10-ium-2-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 10-phenylphenoxathiin-10-ium-2-carboxylate is sourced from PubChem (CID 164747357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).