6-[7-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-3-yl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide

C24H20O6S3 — CID 139378814

IUPAC6-[7-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-3-yl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
SMILESO=S1c2ccc(C3CSc4ccccc4O3)cc2OCC1c1ccc2c(c1)S(=O)(=O)CCO2
InChIInChI=1S/C24H20O6S3/c25-32-22-8-6-15(20-14-31-21-4-2-1-3-17(21)30-20)11-19(22)29-13-23(32)16-5-7-18-24(12-16)33(26,27)10-9-28-18/h1-8,11-12,20,23H,9-10,13-14H2
InChIKeyIVEUPQDFFGDTEH-UHFFFAOYSA-N
MW500.62 g/mol
LogP4.32
Rot. Bonds2

About 6-[7-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-3-yl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide

6-[7-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-3-yl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide (PubChem CID 139378814) has the molecular formula C24H20O6S3 and a molecular weight of 500.62 g/mol. Its IUPAC name is 6-[7-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-3-yl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide.

Molecular Properties

Compound Name6-[7-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-3-yl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
PubChem CID139378814
Molecular FormulaC24H20O6S3
Molecular Weight500.62 g/mol
Exact Mass500.04
IUPAC Name6-[7-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-3-yl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide
SMILESO=S1c2ccc(C3CSc4ccccc4O3)cc2OCC1c1ccc2c(c1)S(=O)(=O)CCO2
InChIInChI=1S/C24H20O6S3/c25-32-22-8-6-15(20-14-31-21-4-2-1-3-17(21)30-20)11-19(22)29-13-23(32)16-5-7-18-24(12-16)33(26,27)10-9-28-18/h1-8,11-12,20,23H,9-10,13-14H2
InChIKeyIVEUPQDFFGDTEH-UHFFFAOYSA-N
XLogP4.32
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[7-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-3-yl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[7-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-3-yl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
The IUPAC name of 6-[7-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-3-yl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide (CID 139378814) is 6-[7-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-3-yl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide.
What is the SMILES notation for 6-[7-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-3-yl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
The canonical SMILES for 6-[7-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-3-yl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide is O=S1c2ccc(C3CSc4ccccc4O3)cc2OCC1c1ccc2c(c1)S(=O)(=O)CCO2.
What is the InChIKey of 6-[7-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-3-yl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
The InChIKey is IVEUPQDFFGDTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O6S3/c25-32-22-8-6-15(20-14-31-21-4-2-1-3-17(21)30-20)11-19(22)29-13-23(32)16-5-7-18-24(12-16)33(26,27)10-9-28-18/h1-8,11-12,20,23H,9-10,13-14H2.
What are the key properties of 6-[7-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-3-yl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide?
6-[7-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-3-yl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide has a molecular weight of 500.62 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-(2,3-dihydro-1,4-benzoxathiin-2-yl)-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-3-yl]-2,3-dihydro-1,4λ6-benzoxathiine 4,4-dioxide is sourced from PubChem (CID 139378814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).