5-(methylsulfonylmethylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione

C9H13NO7S2 — CID 112562237

IUPAC5-(methylsulfonylmethylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
SMILESCS(=O)(=O)CS(=O)(=O)N1CCC2C(=O)OC(=O)C2C1
InChIInChI=1S/C9H13NO7S2/c1-18(13,14)5-19(15,16)10-3-2-6-7(4-10)9(12)17-8(6)11/h6-7H,2-5H2,1H3
InChIKeyCQUFGZUGYDCBIS-UHFFFAOYSA-N
MW311.34 g/mol
LogP-1.66
Rot. Bonds3

About 5-(methylsulfonylmethylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione

5-(methylsulfonylmethylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione (PubChem CID 112562237) has the molecular formula C9H13NO7S2 and a molecular weight of 311.34 g/mol. Its IUPAC name is 5-(methylsulfonylmethylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione.

Molecular Properties

Compound Name5-(methylsulfonylmethylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
PubChem CID112562237
Molecular FormulaC9H13NO7S2
Molecular Weight311.34 g/mol
Exact Mass311.01
IUPAC Name5-(methylsulfonylmethylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
SMILESCS(=O)(=O)CS(=O)(=O)N1CCC2C(=O)OC(=O)C2C1
InChIInChI=1S/C9H13NO7S2/c1-18(13,14)5-19(15,16)10-3-2-6-7(4-10)9(12)17-8(6)11/h6-7H,2-5H2,1H3
InChIKeyCQUFGZUGYDCBIS-UHFFFAOYSA-N
XLogP-1.66
TPSA114.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 5-1.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(methylsulfonylmethylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione?
The IUPAC name of 5-(methylsulfonylmethylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione (CID 112562237) is 5-(methylsulfonylmethylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione.
What is the SMILES notation for 5-(methylsulfonylmethylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione?
The canonical SMILES for 5-(methylsulfonylmethylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione is CS(=O)(=O)CS(=O)(=O)N1CCC2C(=O)OC(=O)C2C1.
What is the InChIKey of 5-(methylsulfonylmethylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione?
The InChIKey is CQUFGZUGYDCBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO7S2/c1-18(13,14)5-19(15,16)10-3-2-6-7(4-10)9(12)17-8(6)11/h6-7H,2-5H2,1H3.
What are the key properties of 5-(methylsulfonylmethylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione?
5-(methylsulfonylmethylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione has a molecular weight of 311.34 g/mol, XLogP of -1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylsulfonylmethylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione is sourced from PubChem (CID 112562237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).