Methylsulfonyl 6-cyclopropyl-3,4-dihydro-2H-chromene-8-carboxylate

C₁₄H₁₆O₅S — CID 174301224

About Methylsulfonyl 6-cyclopropyl-3,4-dihydro-2H-chromene-8-carboxylate

Methylsulfonyl 6-cyclopropyl-3,4-dihydro-2H-chromene-8-carboxylate (PubChem CID 174301224) has the molecular formula C₁₄H₁₆O₅S and a molecular weight of 296.34 g/mol. Its IUPAC name is methylsulfonyl 6-cyclopropyl-3,4-dihydro-2H-chromene-8-carboxylate.

Molecular Properties

• Compound Name: Methylsulfonyl 6-cyclopropyl-3,4-dihydro-2H-chromene-8-carboxylate
• PubChem CID: 174301224
• Molecular Formula: C₁₄H₁₆O₅S
• Molecular Weight: 296.34 g/mol
• Exact Mass: 296.07
• IUPAC Name: methylsulfonyl 6-cyclopropyl-3,4-dihydro-2H-chromene-8-carboxylate
• SMILES: CS(=O)(=O)OC(=O)c1cc(C2CC2)cc2c1OCCC2
• InChI: InChI=1S/C14H16O5S/c1-20(16,17)19-14(15)12-8-11(9-4-5-9)7-10-3-2-6-18-13(10)12/h7-9H,2-6H2,1H3
• InChIKey: ZDPQEEPWOCYUTQ-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	296.34
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methylsulfonyl 6-cyclopropyl-3,4-dihydro-2H-chromene-8-carboxylate?

The IUPAC name of Methylsulfonyl 6-cyclopropyl-3,4-dihydro-2H-chromene-8-carboxylate (CID 174301224) is methylsulfonyl 6-cyclopropyl-3,4-dihydro-2H-chromene-8-carboxylate.

What is the SMILES notation for Methylsulfonyl 6-cyclopropyl-3,4-dihydro-2H-chromene-8-carboxylate?

The canonical SMILES for Methylsulfonyl 6-cyclopropyl-3,4-dihydro-2H-chromene-8-carboxylate is CS(=O)(=O)OC(=O)c1cc(C2CC2)cc2c1OCCC2.

What is the InChIKey of Methylsulfonyl 6-cyclopropyl-3,4-dihydro-2H-chromene-8-carboxylate?

The InChIKey is ZDPQEEPWOCYUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5S/c1-20(16,17)19-14(15)12-8-11(9-4-5-9)7-10-3-2-6-18-13(10)12/h7-9H,2-6H2,1H3.

What are the key properties of Methylsulfonyl 6-cyclopropyl-3,4-dihydro-2H-chromene-8-carboxylate?

Methylsulfonyl 6-cyclopropyl-3,4-dihydro-2H-chromene-8-carboxylate has a molecular weight of 296.34 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Methylsulfonyl 6-cyclopropyl-3,4-dihydro-2H-chromene-8-carboxylate is sourced from PubChem (CID 174301224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174301224 — identifiers, structure, computed properties (public domain)

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