butyl 10-phenylphenoxathiin-10-ium-2-carboxylate

C23H21O3S+ — CID 164747294

IUPACbutyl 10-phenylphenoxathiin-10-ium-2-carboxylate
SMILESCCCCOC(=O)c1ccc2c(c1)[S+](c1ccccc1)c1ccccc1O2
InChIInChI=1S/C23H21O3S/c1-2-3-15-25-23(24)17-13-14-20-22(16-17)27(18-9-5-4-6-10-18)21-12-8-7-11-19(21)26-20/h4-14,16H,2-3,15H2,1H3/q+1
InChIKeyPFPSPLNBGZMSDA-UHFFFAOYSA-N
MW377.49 g/mol
LogP5.84
Rot. Bonds5

About butyl 10-phenylphenoxathiin-10-ium-2-carboxylate

butyl 10-phenylphenoxathiin-10-ium-2-carboxylate (PubChem CID 164747294) has the molecular formula C23H21O3S+ and a molecular weight of 377.49 g/mol. Its IUPAC name is butyl 10-phenylphenoxathiin-10-ium-2-carboxylate.

Molecular Properties

Compound Namebutyl 10-phenylphenoxathiin-10-ium-2-carboxylate
PubChem CID164747294
Molecular FormulaC23H21O3S+
Molecular Weight377.49 g/mol
Exact Mass377.12
IUPAC Namebutyl 10-phenylphenoxathiin-10-ium-2-carboxylate
SMILESCCCCOC(=O)c1ccc2c(c1)[S+](c1ccccc1)c1ccccc1O2
InChIInChI=1S/C23H21O3S/c1-2-3-15-25-23(24)17-13-14-20-22(16-17)27(18-9-5-4-6-10-18)21-12-8-7-11-19(21)26-20/h4-14,16H,2-3,15H2,1H3/q+1
InChIKeyPFPSPLNBGZMSDA-UHFFFAOYSA-N
XLogP5.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.49
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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 butyl 10-phenylphenoxathiin-10-ium-2-carboxylate?
The IUPAC name of butyl 10-phenylphenoxathiin-10-ium-2-carboxylate (CID 164747294) is butyl 10-phenylphenoxathiin-10-ium-2-carboxylate.
What is the SMILES notation for butyl 10-phenylphenoxathiin-10-ium-2-carboxylate?
The canonical SMILES for butyl 10-phenylphenoxathiin-10-ium-2-carboxylate is CCCCOC(=O)c1ccc2c(c1)[S+](c1ccccc1)c1ccccc1O2.
What is the InChIKey of butyl 10-phenylphenoxathiin-10-ium-2-carboxylate?
The InChIKey is PFPSPLNBGZMSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21O3S/c1-2-3-15-25-23(24)17-13-14-20-22(16-17)27(18-9-5-4-6-10-18)21-12-8-7-11-19(21)26-20/h4-14,16H,2-3,15H2,1H3/q+1.
What are the key properties of butyl 10-phenylphenoxathiin-10-ium-2-carboxylate?
butyl 10-phenylphenoxathiin-10-ium-2-carboxylate has a molecular weight of 377.49 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 10-phenylphenoxathiin-10-ium-2-carboxylate is sourced from PubChem (CID 164747294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).