dimethyl 10-phenylphenoxathiin-10-ium-3,7-dicarboxylate

C22H17O5S+ — CID 171589660

IUPACdimethyl 10-phenylphenoxathiin-10-ium-3,7-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1)Oc1cc(C(=O)OC)ccc1[S+]2c1ccccc1
InChIInChI=1S/C22H17O5S/c1-25-21(23)14-8-10-19-17(12-14)27-18-13-15(22(24)26-2)9-11-20(18)28(19)16-6-4-3-5-7-16/h3-13H,1-2H3/q+1
InChIKeyVQRDWKPRVLBAHU-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.46
Rot. Bonds3

About dimethyl 10-phenylphenoxathiin-10-ium-3,7-dicarboxylate

dimethyl 10-phenylphenoxathiin-10-ium-3,7-dicarboxylate (PubChem CID 171589660) has the molecular formula C22H17O5S+ and a molecular weight of 393.44 g/mol. Its IUPAC name is dimethyl 10-phenylphenoxathiin-10-ium-3,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 10-phenylphenoxathiin-10-ium-3,7-dicarboxylate
PubChem CID171589660
Molecular FormulaC22H17O5S+
Molecular Weight393.44 g/mol
Exact Mass393.08
IUPAC Namedimethyl 10-phenylphenoxathiin-10-ium-3,7-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1)Oc1cc(C(=O)OC)ccc1[S+]2c1ccccc1
InChIInChI=1S/C22H17O5S/c1-25-21(23)14-8-10-19-17(12-14)27-18-13-15(22(24)26-2)9-11-20(18)28(19)16-6-4-3-5-7-16/h3-13H,1-2H3/q+1
InChIKeyVQRDWKPRVLBAHU-UHFFFAOYSA-N
XLogP4.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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methyl benzoate;hydrate
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dimethyl 9,9-dimethylxanthene-2,6-dicarboxylate
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ethane;methyl naphthalene-2-carboxylate
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ethane;methoxymethane;methyl benzoate
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CID 70265363
CID 70265363
CID 159558349
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(2-methoxy-4-methoxycarbonylphenyl) 9H-xanthene-9-carboxylate
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methyl 2-phenylazulene-6-carboxylate
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Frequently Asked Questions

What is the IUPAC name of dimethyl 10-phenylphenoxathiin-10-ium-3,7-dicarboxylate?
The IUPAC name of dimethyl 10-phenylphenoxathiin-10-ium-3,7-dicarboxylate (CID 171589660) is dimethyl 10-phenylphenoxathiin-10-ium-3,7-dicarboxylate.
What is the SMILES notation for dimethyl 10-phenylphenoxathiin-10-ium-3,7-dicarboxylate?
The canonical SMILES for dimethyl 10-phenylphenoxathiin-10-ium-3,7-dicarboxylate is COC(=O)c1ccc2c(c1)Oc1cc(C(=O)OC)ccc1[S+]2c1ccccc1.
What is the InChIKey of dimethyl 10-phenylphenoxathiin-10-ium-3,7-dicarboxylate?
The InChIKey is VQRDWKPRVLBAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17O5S/c1-25-21(23)14-8-10-19-17(12-14)27-18-13-15(22(24)26-2)9-11-20(18)28(19)16-6-4-3-5-7-16/h3-13H,1-2H3/q+1.
What are the key properties of dimethyl 10-phenylphenoxathiin-10-ium-3,7-dicarboxylate?
dimethyl 10-phenylphenoxathiin-10-ium-3,7-dicarboxylate has a molecular weight of 393.44 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 10-phenylphenoxathiin-10-ium-3,7-dicarboxylate is sourced from PubChem (CID 171589660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).