5-methoxy-4-methyl-2-phenoxathiin-10-ium-10-ylbenzoate

C21H16O4S — CID 155641932

IUPAC5-methoxy-4-methyl-2-phenoxathiin-10-ium-10-ylbenzoate
SMILESCOc1cc(C(=O)[O-])c([S+]2c3ccccc3Oc3ccccc32)cc1C
InChIInChI=1S/C21H16O4S/c1-13-11-20(14(21(22)23)12-17(13)24-2)26-18-9-5-3-7-15(18)25-16-8-4-6-10-19(16)26/h3-12H,1-2H3
InChIKeySFIWRIQRCRKSIL-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.57
Rot. Bonds3

About 5-methoxy-4-methyl-2-phenoxathiin-10-ium-10-ylbenzoate

5-methoxy-4-methyl-2-phenoxathiin-10-ium-10-ylbenzoate (PubChem CID 155641932) has the molecular formula C21H16O4S and a molecular weight of 364.42 g/mol. Its IUPAC name is 5-methoxy-4-methyl-2-phenoxathiin-10-ium-10-ylbenzoate.

Molecular Properties

Compound Name5-methoxy-4-methyl-2-phenoxathiin-10-ium-10-ylbenzoate
PubChem CID155641932
Molecular FormulaC21H16O4S
Molecular Weight364.42 g/mol
Exact Mass364.08
IUPAC Name5-methoxy-4-methyl-2-phenoxathiin-10-ium-10-ylbenzoate
SMILESCOc1cc(C(=O)[O-])c([S+]2c3ccccc3Oc3ccccc32)cc1C
InChIInChI=1S/C21H16O4S/c1-13-11-20(14(21(22)23)12-17(13)24-2)26-18-9-5-3-7-15(18)25-16-8-4-6-10-19(16)26/h3-12H,1-2H3
InChIKeySFIWRIQRCRKSIL-UHFFFAOYSA-N
XLogP3.57
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl phenoxathiine-4-carboxylate
CID 336542
Dimethyl phenoxathiine-4,6-dicarboxylate
CID 336694
4-({4-[(4-Methylbenzoyl)oxy]phenyl}sulfanyl)phenyl 4-methylbenzoate
CID 1715680
Acetylphenoxathiin
CID 10705334
Carboxyphenoxathiin
CID 14007269
Phenoxathiine-1,6-dicarboxylic acid
CID 57093319
2-Acetoxy-thioxanthone
CID 68559416
2-(Benzyloxy)-9H-thioxanthen-9-one
CID 71356248
1,4-Diacetoxythioxanthen-9-one
CID 129741640
[2-Methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate
CID 18688724
4-Benzyloxy-1-fluoro-thioxanthen-9-one
CID 22139411
Methyl 3-fluoro-5-[2-(2-methoxyphenyl)acetyl]oxybenzo[b][1]benzothiepine-9-carboxylate
CID 70550095

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-methyl-2-phenoxathiin-10-ium-10-ylbenzoate?
The IUPAC name of 5-methoxy-4-methyl-2-phenoxathiin-10-ium-10-ylbenzoate (CID 155641932) is 5-methoxy-4-methyl-2-phenoxathiin-10-ium-10-ylbenzoate.
What is the SMILES notation for 5-methoxy-4-methyl-2-phenoxathiin-10-ium-10-ylbenzoate?
The canonical SMILES for 5-methoxy-4-methyl-2-phenoxathiin-10-ium-10-ylbenzoate is COc1cc(C(=O)[O-])c([S+]2c3ccccc3Oc3ccccc32)cc1C.
What is the InChIKey of 5-methoxy-4-methyl-2-phenoxathiin-10-ium-10-ylbenzoate?
The InChIKey is SFIWRIQRCRKSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O4S/c1-13-11-20(14(21(22)23)12-17(13)24-2)26-18-9-5-3-7-15(18)25-16-8-4-6-10-19(16)26/h3-12H,1-2H3.
What are the key properties of 5-methoxy-4-methyl-2-phenoxathiin-10-ium-10-ylbenzoate?
5-methoxy-4-methyl-2-phenoxathiin-10-ium-10-ylbenzoate has a molecular weight of 364.42 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-methyl-2-phenoxathiin-10-ium-10-ylbenzoate is sourced from PubChem (CID 155641932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).