10-(4-methylsulfonylphenyl)thianthren-10-ium 5-oxide

C19H15O3S3+ — CID 58711377

IUPAC10-(4-methylsulfonylphenyl)thianthren-10-ium 5-oxide
SMILESCS(=O)(=O)c1ccc([S+]2c3ccccc3S(=O)c3ccccc32)cc1
InChIInChI=1S/C19H15O3S3/c1-25(21,22)15-12-10-14(11-13-15)23-16-6-2-4-8-18(16)24(20)19-9-5-3-7-17(19)23/h2-13H,1H3/q+1
InChIKeyFIAFDEZQYLSBQS-UHFFFAOYSA-N
MW387.53 g/mol
LogP3.67
Rot. Bonds2

About 10-(4-methylsulfonylphenyl)thianthren-10-ium 5-oxide

10-(4-methylsulfonylphenyl)thianthren-10-ium 5-oxide (PubChem CID 58711377) has the molecular formula C19H15O3S3+ and a molecular weight of 387.53 g/mol. Its IUPAC name is 10-(4-methylsulfonylphenyl)thianthren-10-ium 5-oxide.

Molecular Properties

Compound Name10-(4-methylsulfonylphenyl)thianthren-10-ium 5-oxide
PubChem CID58711377
Molecular FormulaC19H15O3S3+
Molecular Weight387.53 g/mol
Exact Mass387.02
IUPAC Name10-(4-methylsulfonylphenyl)thianthren-10-ium 5-oxide
SMILESCS(=O)(=O)c1ccc([S+]2c3ccccc3S(=O)c3ccccc32)cc1
InChIInChI=1S/C19H15O3S3/c1-25(21,22)15-12-10-14(11-13-15)23-16-6-2-4-8-18(16)24(20)19-9-5-3-7-17(19)23/h2-13H,1H3/q+1
InChIKeyFIAFDEZQYLSBQS-UHFFFAOYSA-N
XLogP3.67
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 10-(4-methylsulfonylphenyl)thianthren-10-ium 5-oxide 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-(benzenesulfonyl)-4-methylsulfonylbenzene
CID 13498252
methane;methylsulfonylbenzene;4-methylsulfonylphenol
CID 161395670
cyclohexene;1-methylsulfonyl-4-phenylbenzene
CID 68567759
carbonofluoridic acid;methylsulfonylbenzene
CID 174721962
1-isocyano-2-(4-methylsulfonylphenyl)benzene
CID 165176438
(2-methylphenyl) 4-methylsulfonylbenzenesulfonate
CID 39977497
(NE)-N-[(4-methylsulfonylphenyl)methylidene]benzenesulfonamide
CID 19067517
dibenzothiophene 5-oxide
CID 13898
ethane;5-methyl-1-methylsulfonylcyclodeca-1,3,5,7,9-pentaene
CID 143718879
bis(4-methylsulfonylphenyl)diazene
CID 14045605
bis((4-methylsulfonylphenyl)-diphenylsulfanium);bis(trifluoromethanesulfonate)
CID 158271504
fluoromethanesulfonate;(4-methylsulfonylphenyl)-diphenylphosphanium
CID 161162759

Frequently Asked Questions

What is the IUPAC name of 10-(4-methylsulfonylphenyl)thianthren-10-ium 5-oxide?
The IUPAC name of 10-(4-methylsulfonylphenyl)thianthren-10-ium 5-oxide (CID 58711377) is 10-(4-methylsulfonylphenyl)thianthren-10-ium 5-oxide.
What is the SMILES notation for 10-(4-methylsulfonylphenyl)thianthren-10-ium 5-oxide?
The canonical SMILES for 10-(4-methylsulfonylphenyl)thianthren-10-ium 5-oxide is CS(=O)(=O)c1ccc([S+]2c3ccccc3S(=O)c3ccccc32)cc1.
What is the InChIKey of 10-(4-methylsulfonylphenyl)thianthren-10-ium 5-oxide?
The InChIKey is FIAFDEZQYLSBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15O3S3/c1-25(21,22)15-12-10-14(11-13-15)23-16-6-2-4-8-18(16)24(20)19-9-5-3-7-17(19)23/h2-13H,1H3/q+1.
What are the key properties of 10-(4-methylsulfonylphenyl)thianthren-10-ium 5-oxide?
10-(4-methylsulfonylphenyl)thianthren-10-ium 5-oxide has a molecular weight of 387.53 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-methylsulfonylphenyl)thianthren-10-ium 5-oxide is sourced from PubChem (CID 58711377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).