6,7-dimethoxy-3-(4-methoxyphenyl)-2,1lambda6-benzoxathiine 1,1-dioxide

C17H16O6S — CID 3119766

IUPAC6,7-dimethoxy-3-(4-methoxyphenyl)-2,1lambda6-benzoxathiine 1,1-dioxide
SMILESCOc1ccc(C2=Cc3cc(OC)c(OC)cc3S(=O)(=O)O2)cc1
InChIInChI=1S/C17H16O6S/c1-20-13-6-4-11(5-7-13)14-8-12-9-15(21-2)16(22-3)10-17(12)24(18,19)23-14/h4-10H,1-3H3
InChIKeyNOCWFIGSVUYVJS-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.93
Rot. Bonds4

About 6,7-dimethoxy-3-(4-methoxyphenyl)-2,1lambda6-benzoxathiine 1,1-dioxide

6,7-dimethoxy-3-(4-methoxyphenyl)-2,1lambda6-benzoxathiine 1,1-dioxide (PubChem CID 3119766) has the molecular formula C17H16O6S and a molecular weight of 348.38 g/mol. Its IUPAC name is 6,7-dimethoxy-3-(4-methoxyphenyl)-2,1lambda6-benzoxathiine 1,1-dioxide.

Molecular Properties

Compound Name6,7-dimethoxy-3-(4-methoxyphenyl)-2,1lambda6-benzoxathiine 1,1-dioxide
PubChem CID3119766
Molecular FormulaC17H16O6S
Molecular Weight348.38 g/mol
Exact Mass348.07
IUPAC Name6,7-dimethoxy-3-(4-methoxyphenyl)-2,1lambda6-benzoxathiine 1,1-dioxide
SMILESCOc1ccc(C2=Cc3cc(OC)c(OC)cc3S(=O)(=O)O2)cc1
InChIInChI=1S/C17H16O6S/c1-20-13-6-4-11(5-7-13)14-8-12-9-15(21-2)16(22-3)10-17(12)24(18,19)23-14/h4-10H,1-3H3
InChIKeyNOCWFIGSVUYVJS-UHFFFAOYSA-N
XLogP2.93
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-3-(4-methoxyphenyl)-2,1lambda6-benzoxathiine 1,1-dioxide?
The IUPAC name of 6,7-dimethoxy-3-(4-methoxyphenyl)-2,1lambda6-benzoxathiine 1,1-dioxide (CID 3119766) is 6,7-dimethoxy-3-(4-methoxyphenyl)-2,1lambda6-benzoxathiine 1,1-dioxide.
What is the SMILES notation for 6,7-dimethoxy-3-(4-methoxyphenyl)-2,1lambda6-benzoxathiine 1,1-dioxide?
The canonical SMILES for 6,7-dimethoxy-3-(4-methoxyphenyl)-2,1lambda6-benzoxathiine 1,1-dioxide is COc1ccc(C2=Cc3cc(OC)c(OC)cc3S(=O)(=O)O2)cc1.
What is the InChIKey of 6,7-dimethoxy-3-(4-methoxyphenyl)-2,1lambda6-benzoxathiine 1,1-dioxide?
The InChIKey is NOCWFIGSVUYVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6S/c1-20-13-6-4-11(5-7-13)14-8-12-9-15(21-2)16(22-3)10-17(12)24(18,19)23-14/h4-10H,1-3H3.
What are the key properties of 6,7-dimethoxy-3-(4-methoxyphenyl)-2,1lambda6-benzoxathiine 1,1-dioxide?
6,7-dimethoxy-3-(4-methoxyphenyl)-2,1lambda6-benzoxathiine 1,1-dioxide has a molecular weight of 348.38 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3-(4-methoxyphenyl)-2,1lambda6-benzoxathiine 1,1-dioxide is sourced from PubChem (CID 3119766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).