5-methoxy-4-methyl-2-phenoxathiin-10-ium-10-ylbenzoic acid

C21H17O4S+ — CID 155641931

IUPAC5-methoxy-4-methyl-2-phenoxathiin-10-ium-10-ylbenzoic acid
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/p+1
InChIKeySFIWRIQRCRKSIL-UHFFFAOYSA-O
MW365.43 g/mol
LogP4.90
Rot. Bonds3

About 5-methoxy-4-methyl-2-phenoxathiin-10-ium-10-ylbenzoic acid

5-methoxy-4-methyl-2-phenoxathiin-10-ium-10-ylbenzoic acid (PubChem CID 155641931) has the molecular formula C21H17O4S+ and a molecular weight of 365.43 g/mol. Its IUPAC name is 5-methoxy-4-methyl-2-phenoxathiin-10-ium-10-ylbenzoic acid.

Molecular Properties

Compound Name5-methoxy-4-methyl-2-phenoxathiin-10-ium-10-ylbenzoic acid
PubChem CID155641931
Molecular FormulaC21H17O4S+
Molecular Weight365.43 g/mol
Exact Mass365.08
IUPAC Name5-methoxy-4-methyl-2-phenoxathiin-10-ium-10-ylbenzoic acid
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/p+1
InChIKeySFIWRIQRCRKSIL-UHFFFAOYSA-O
XLogP4.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-methoxy-4-methyl-2-phenoxathiin-10-ium-10-ylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,9-Dicarboxyphenoxathiin-10,10-dioxide
CID 3535325
2-[(3-Phenoxyphenyl)methylsulfanyl]benzoic acid
CID 91970423
10,10-Dioxophenoxathiine-1-carboxylic acid
CID 44307456
2-[2-(Acetyloxymethyl)phenyl]sulfanyl-5-methoxybenzoic acid
CID 2729083
2-(2-Carboxy-4-methoxyphenyl)sulfanyl-5-methoxybenzoic acid
CID 2824888
3-Phenoxathiincarboxylic acid
CID 10514423
5-Methoxy-2-phenylsulfanylbenzoic acid
CID 12223945
Carboxyphenoxathiin
CID 14007269
Phenoxathiine-1,6-dicarboxylic acid
CID 57093319
Methyl 3-fluoro-5-[2-(2-methoxyphenyl)acetyl]oxybenzo[b][1]benzothiepine-9-carboxylate
CID 70550095
2-(2,8-Difluorodibenzothiophen-5-ium-5-yl)-5-methoxy-4-methylbenzoic acid
CID 155601812
2,2,2-Trifluoroethyl 5-methoxy-2-phenoxathiin-10-ium-10-ylbenzoate
CID 164746363

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-methyl-2-phenoxathiin-10-ium-10-ylbenzoic acid?
The IUPAC name of 5-methoxy-4-methyl-2-phenoxathiin-10-ium-10-ylbenzoic acid (CID 155641931) is 5-methoxy-4-methyl-2-phenoxathiin-10-ium-10-ylbenzoic acid.
What is the SMILES notation for 5-methoxy-4-methyl-2-phenoxathiin-10-ium-10-ylbenzoic acid?
The canonical SMILES for 5-methoxy-4-methyl-2-phenoxathiin-10-ium-10-ylbenzoic acid is COc1cc(C(=O)O)c([S+]2c3ccccc3Oc3ccccc32)cc1C.
What is the InChIKey of 5-methoxy-4-methyl-2-phenoxathiin-10-ium-10-ylbenzoic acid?
The InChIKey is SFIWRIQRCRKSIL-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 5-methoxy-4-methyl-2-phenoxathiin-10-ium-10-ylbenzoic acid?
5-methoxy-4-methyl-2-phenoxathiin-10-ium-10-ylbenzoic acid has a molecular weight of 365.43 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-methyl-2-phenoxathiin-10-ium-10-ylbenzoic acid is sourced from PubChem (CID 155641931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).