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

C15H12O4S — CID 118729379

IUPAC6-(4-methoxyphenyl)-1,2λ6-benzoxathiine 2,2-dioxide
SMILESCOc1ccc(-c2ccc3c(c2)C=CS(=O)(=O)O3)cc1
InChIInChI=1S/C15H12O4S/c1-18-14-5-2-11(3-6-14)12-4-7-15-13(10-12)8-9-20(16,17)19-15/h2-10H,1H3
InChIKeyFMINPLASJPAMDQ-UHFFFAOYSA-N
MW288.32 g/mol
LogP3.06
Rot. Bonds2

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

6-(4-methoxyphenyl)-1,2λ6-benzoxathiine 2,2-dioxide (PubChem CID 118729379) has the molecular formula C15H12O4S and a molecular weight of 288.32 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-1,2λ6-benzoxathiine 2,2-dioxide.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-1,2λ6-benzoxathiine 2,2-dioxide
PubChem CID118729379
Molecular FormulaC15H12O4S
Molecular Weight288.32 g/mol
Exact Mass288.05
IUPAC Name6-(4-methoxyphenyl)-1,2λ6-benzoxathiine 2,2-dioxide
SMILESCOc1ccc(-c2ccc3c(c2)C=CS(=O)(=O)O3)cc1
InChIInChI=1S/C15H12O4S/c1-18-14-5-2-11(3-6-14)12-4-7-15-13(10-12)8-9-20(16,17)19-15/h2-10H,1H3
InChIKeyFMINPLASJPAMDQ-UHFFFAOYSA-N
XLogP3.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxyphenyl)-1,2λ6-benzoxathiine 2,2-dioxide?
The IUPAC name of 6-(4-methoxyphenyl)-1,2λ6-benzoxathiine 2,2-dioxide (CID 118729379) is 6-(4-methoxyphenyl)-1,2λ6-benzoxathiine 2,2-dioxide.
What is the SMILES notation for 6-(4-methoxyphenyl)-1,2λ6-benzoxathiine 2,2-dioxide?
The canonical SMILES for 6-(4-methoxyphenyl)-1,2λ6-benzoxathiine 2,2-dioxide is COc1ccc(-c2ccc3c(c2)C=CS(=O)(=O)O3)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-1,2λ6-benzoxathiine 2,2-dioxide?
The InChIKey is FMINPLASJPAMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O4S/c1-18-14-5-2-11(3-6-14)12-4-7-15-13(10-12)8-9-20(16,17)19-15/h2-10H,1H3.
What are the key properties of 6-(4-methoxyphenyl)-1,2λ6-benzoxathiine 2,2-dioxide?
6-(4-methoxyphenyl)-1,2λ6-benzoxathiine 2,2-dioxide has a molecular weight of 288.32 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-1,2λ6-benzoxathiine 2,2-dioxide is sourced from PubChem (CID 118729379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).