6-(4-methylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide

C15H12O3S — CID 118729375

IUPAC6-(4-methylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide
SMILESCc1ccc(-c2ccc3c(c2)C=CS(=O)(=O)O3)cc1
InChIInChI=1S/C15H12O3S/c1-11-2-4-12(5-3-11)13-6-7-15-14(10-13)8-9-19(16,17)18-15/h2-10H,1H3
InChIKeyGHIJFCZGLTYXIE-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.35
Rot. Bonds1

About 6-(4-methylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide

6-(4-methylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide (PubChem CID 118729375) has the molecular formula C15H12O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is 6-(4-methylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide.

Molecular Properties

Compound Name6-(4-methylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide
PubChem CID118729375
Molecular FormulaC15H12O3S
Molecular Weight272.33 g/mol
Exact Mass272.05
IUPAC Name6-(4-methylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide
SMILESCc1ccc(-c2ccc3c(c2)C=CS(=O)(=O)O3)cc1
InChIInChI=1S/C15H12O3S/c1-11-2-4-12(5-3-11)13-6-7-15-14(10-13)8-9-19(16,17)18-15/h2-10H,1H3
InChIKeyGHIJFCZGLTYXIE-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 ≤ 500272.33
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-(4-methylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide?
The IUPAC name of 6-(4-methylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide (CID 118729375) is 6-(4-methylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide.
What is the SMILES notation for 6-(4-methylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide?
The canonical SMILES for 6-(4-methylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide is Cc1ccc(-c2ccc3c(c2)C=CS(=O)(=O)O3)cc1.
What is the InChIKey of 6-(4-methylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide?
The InChIKey is GHIJFCZGLTYXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O3S/c1-11-2-4-12(5-3-11)13-6-7-15-14(10-13)8-9-19(16,17)18-15/h2-10H,1H3.
What are the key properties of 6-(4-methylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide?
6-(4-methylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide has a molecular weight of 272.33 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-(4-methylphenyl)-1,2λ6-benzoxathiine 2,2-dioxide is sourced from PubChem (CID 118729375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).