7-methoxy-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide

C9H10O4S — CID 23263451

IUPAC7-methoxy-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide
SMILESCOc1ccc2c(c1)OS(=O)(=O)CC2
InChIInChI=1S/C9H10O4S/c1-12-8-3-2-7-4-5-14(10,11)13-9(7)6-8/h2-3,6H,4-5H2,1H3
InChIKeyXDDWGQLYYBIFHH-UHFFFAOYSA-N
MW214.24 g/mol
LogP0.96
Rot. Bonds1

About 7-methoxy-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide

7-methoxy-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide (PubChem CID 23263451) has the molecular formula C9H10O4S and a molecular weight of 214.24 g/mol. Its IUPAC name is 7-methoxy-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide.

Molecular Properties

Compound Name7-methoxy-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide
PubChem CID23263451
Molecular FormulaC9H10O4S
Molecular Weight214.24 g/mol
Exact Mass214.03
IUPAC Name7-methoxy-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide
SMILESCOc1ccc2c(c1)OS(=O)(=O)CC2
InChIInChI=1S/C9H10O4S/c1-12-8-3-2-7-4-5-14(10,11)13-9(7)6-8/h2-3,6H,4-5H2,1H3
InChIKeyXDDWGQLYYBIFHH-UHFFFAOYSA-N
XLogP0.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 50.96
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 7-methoxy-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide?
The IUPAC name of 7-methoxy-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide (CID 23263451) is 7-methoxy-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide.
What is the SMILES notation for 7-methoxy-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide?
The canonical SMILES for 7-methoxy-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide is COc1ccc2c(c1)OS(=O)(=O)CC2.
What is the InChIKey of 7-methoxy-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide?
The InChIKey is XDDWGQLYYBIFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S/c1-12-8-3-2-7-4-5-14(10,11)13-9(7)6-8/h2-3,6H,4-5H2,1H3.
What are the key properties of 7-methoxy-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide?
7-methoxy-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide has a molecular weight of 214.24 g/mol, XLogP of 0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3,4-dihydro-1,2λ6-benzoxathiine 2,2-dioxide is sourced from PubChem (CID 23263451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).