6-(4-methoxyphenyl)oxathiino[6,5-b]pyridine 2,2-dioxide

C14H11NO4S — CID 162653079

IUPAC6-(4-methoxyphenyl)oxathiino[6,5-b]pyridine 2,2-dioxide
SMILESCOc1ccc(-c2cnc3c(c2)C=CS(=O)(=O)O3)cc1
InChIInChI=1S/C14H11NO4S/c1-18-13-4-2-10(3-5-13)12-8-11-6-7-20(16,17)19-14(11)15-9-12/h2-9H,1H3
InChIKeyPXHUYCWEZYIHHP-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.45
Rot. Bonds2

About 6-(4-methoxyphenyl)oxathiino[6,5-b]pyridine 2,2-dioxide

6-(4-methoxyphenyl)oxathiino[6,5-b]pyridine 2,2-dioxide (PubChem CID 162653079) has the molecular formula C14H11NO4S and a molecular weight of 289.31 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)oxathiino[6,5-b]pyridine 2,2-dioxide.

Molecular Properties

Compound Name6-(4-methoxyphenyl)oxathiino[6,5-b]pyridine 2,2-dioxide
PubChem CID162653079
Molecular FormulaC14H11NO4S
Molecular Weight289.31 g/mol
Exact Mass289.04
IUPAC Name6-(4-methoxyphenyl)oxathiino[6,5-b]pyridine 2,2-dioxide
SMILESCOc1ccc(-c2cnc3c(c2)C=CS(=O)(=O)O3)cc1
InChIInChI=1S/C14H11NO4S/c1-18-13-4-2-10(3-5-13)12-8-11-6-7-20(16,17)19-14(11)15-9-12/h2-9H,1H3
InChIKeyPXHUYCWEZYIHHP-UHFFFAOYSA-N
XLogP2.45
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)oxathiino[6,5-b]pyridine 2,2-dioxide?
The IUPAC name of 6-(4-methoxyphenyl)oxathiino[6,5-b]pyridine 2,2-dioxide (CID 162653079) is 6-(4-methoxyphenyl)oxathiino[6,5-b]pyridine 2,2-dioxide.
What is the SMILES notation for 6-(4-methoxyphenyl)oxathiino[6,5-b]pyridine 2,2-dioxide?
The canonical SMILES for 6-(4-methoxyphenyl)oxathiino[6,5-b]pyridine 2,2-dioxide is COc1ccc(-c2cnc3c(c2)C=CS(=O)(=O)O3)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)oxathiino[6,5-b]pyridine 2,2-dioxide?
The InChIKey is PXHUYCWEZYIHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4S/c1-18-13-4-2-10(3-5-13)12-8-11-6-7-20(16,17)19-14(11)15-9-12/h2-9H,1H3.
What are the key properties of 6-(4-methoxyphenyl)oxathiino[6,5-b]pyridine 2,2-dioxide?
6-(4-methoxyphenyl)oxathiino[6,5-b]pyridine 2,2-dioxide has a molecular weight of 289.31 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)oxathiino[6,5-b]pyridine 2,2-dioxide is sourced from PubChem (CID 162653079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).