6-(2-methylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide

C15H12O3S — CID 118729376

IUPAC6-(2-methylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide
SMILESCc1ccccc1-c1ccc2c(c1)C=CS(=O)(=O)O2
InChIInChI=1S/C15H12O3S/c1-11-4-2-3-5-14(11)12-6-7-15-13(10-12)8-9-19(16,17)18-15/h2-10H,1H3
InChIKeyKJQMIFUJENBKJW-UHFFFAOYSA-N
MW272.32 g/mol
LogP3.35
Rot. Bonds1

About 6-(2-methylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide

6-(2-methylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide (PubChem CID 118729376) has the molecular formula C15H12O3S and a molecular weight of 272.32 g/mol. Its IUPAC name is 6-(2-methylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide.

Molecular Properties

Compound Name6-(2-methylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide
PubChem CID118729376
Molecular FormulaC15H12O3S
Molecular Weight272.32 g/mol
Exact Mass272.05
IUPAC Name6-(2-methylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide
SMILESCc1ccccc1-c1ccc2c(c1)C=CS(=O)(=O)O2
InChIInChI=1S/C15H12O3S/c1-11-4-2-3-5-14(11)12-6-7-15-13(10-12)8-9-19(16,17)18-15/h2-10H,1H3
InChIKeyKJQMIFUJENBKJW-UHFFFAOYSA-N
XLogP3.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide?
The IUPAC name of 6-(2-methylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide (CID 118729376) is 6-(2-methylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide.
What is the SMILES notation for 6-(2-methylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide?
The canonical SMILES for 6-(2-methylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide is Cc1ccccc1-c1ccc2c(c1)C=CS(=O)(=O)O2.
What is the InChIKey of 6-(2-methylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide?
The InChIKey is KJQMIFUJENBKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O3S/c1-11-4-2-3-5-14(11)12-6-7-15-13(10-12)8-9-19(16,17)18-15/h2-10H,1H3.
What are the key properties of 6-(2-methylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide?
6-(2-methylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide has a molecular weight of 272.32 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide is sourced from PubChem (CID 118729376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).