(1R,3aS,9bR)-3a-(benzenesulfonyl)-2-methylidene-1-(2,4,6-trifluorophenyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one

C25H17F3O4S — CID 145453117

About (1R,3aS,9bR)-3a-(benzenesulfonyl)-2-methylidene-1-(2,4,6-trifluorophenyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one

(1R,3aS,9bR)-3a-(benzenesulfonyl)-2-methylidene-1-(2,4,6-trifluorophenyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one (PubChem CID 145453117) has the molecular formula C25H17F3O4S and a molecular weight of 470.47 g/mol. Its IUPAC name is (1R,3aS,9bR)-3a-(benzenesulfonyl)-2-methylidene-1-(2,4,6-trifluorophenyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one.

Molecular Properties

• Compound Name: (1R,3aS,9bR)-3a-(benzenesulfonyl)-2-methylidene-1-(2,4,6-trifluorophenyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one
• PubChem CID: 145453117
• Molecular Formula: C25H17F3O4S
• Molecular Weight: 470.47 g/mol
• Exact Mass: 470.08
• IUPAC Name: (1R,3aS,9bR)-3a-(benzenesulfonyl)-2-methylidene-1-(2,4,6-trifluorophenyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one
• SMILES: C=C1C[C@@]2(S(=O)(=O)c3ccccc3)C(=O)Oc3ccccc3[C@H]2[C@H]1c1c(F)cc(F)cc1F
• InChI: InChI=1S/C25H17F3O4S/c1-14-13-25(33(30,31)16-7-3-2-4-8-16)23(17-9-5-6-10-20(17)32-24(25)29)21(14)22-18(27)11-15(26)12-19(22)28/h2-12,21,23H,1,13H2/t21-,23+,25+/m1/s1
• InChIKey: XTPGLWPZANLHRQ-VTZPFEBOSA-N
• XLogP: 5.06
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.47
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,9bR)-3a-(benzenesulfonyl)-2-methylidene-1-(2,4,6-trifluorophenyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one?

The IUPAC name of (1R,3aS,9bR)-3a-(benzenesulfonyl)-2-methylidene-1-(2,4,6-trifluorophenyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one (CID 145453117) is (1R,3aS,9bR)-3a-(benzenesulfonyl)-2-methylidene-1-(2,4,6-trifluorophenyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one.

What is the SMILES notation for (1R,3aS,9bR)-3a-(benzenesulfonyl)-2-methylidene-1-(2,4,6-trifluorophenyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one?

The canonical SMILES for (1R,3aS,9bR)-3a-(benzenesulfonyl)-2-methylidene-1-(2,4,6-trifluorophenyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one is C=C1C[C@@]2(S(=O)(=O)c3ccccc3)C(=O)Oc3ccccc3[C@H]2[C@H]1c1c(F)cc(F)cc1F.

What is the InChIKey of (1R,3aS,9bR)-3a-(benzenesulfonyl)-2-methylidene-1-(2,4,6-trifluorophenyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one?

The InChIKey is XTPGLWPZANLHRQ-VTZPFEBOSA-N. The full InChI is InChI=1S/C25H17F3O4S/c1-14-13-25(33(30,31)16-7-3-2-4-8-16)23(17-9-5-6-10-20(17)32-24(25)29)21(14)22-18(27)11-15(26)12-19(22)28/h2-12,21,23H,1,13H2/t21-,23+,25+/m1/s1.

What are the key properties of (1R,3aS,9bR)-3a-(benzenesulfonyl)-2-methylidene-1-(2,4,6-trifluorophenyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one?

(1R,3aS,9bR)-3a-(benzenesulfonyl)-2-methylidene-1-(2,4,6-trifluorophenyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one has a molecular weight of 470.47 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,9bR)-3a-(benzenesulfonyl)-2-methylidene-1-(2,4,6-trifluorophenyl)-3,9b-dihydro-1H-cyclopenta[c]chromen-4-one is sourced from PubChem (CID 145453117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).