5-[4-(difluoromethylsulfonyl)phenyl]-6-(2,3,4-tribromo-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-ene

C21H19Br3F2O3S — CID 67570608

About 5-[4-(difluoromethylsulfonyl)phenyl]-6-(2,3,4-tribromo-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-ene

5-[4-(difluoromethylsulfonyl)phenyl]-6-(2,3,4-tribromo-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-ene (PubChem CID 67570608) has the molecular formula C21H19Br3F2O3S and a molecular weight of 629.16 g/mol. Its IUPAC name is 5-[4-(difluoromethylsulfonyl)phenyl]-6-(2,3,4-tribromo-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-ene.

Molecular Properties

• Compound Name: 5-[4-(difluoromethylsulfonyl)phenyl]-6-(2,3,4-tribromo-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-ene
• PubChem CID: 67570608
• Molecular Formula: C21H19Br3F2O3S
• Molecular Weight: 629.16 g/mol
• Exact Mass: 625.86
• IUPAC Name: 5-[4-(difluoromethylsulfonyl)phenyl]-6-(2,3,4-tribromo-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-ene
• SMILES: COC1(Br)C=CC(C2=C(c3ccc(S(=O)(=O)C(F)F)cc3)CC3(CC3)C2)=C(Br)C1Br
• InChI: InChI=1S/C21H19Br3F2O3S/c1-29-21(24)7-6-14(17(22)18(21)23)16-11-20(8-9-20)10-15(16)12-2-4-13(5-3-12)30(27,28)19(25)26/h2-7,18-19H,8-11H2,1H3
• InChIKey: PVZQNEQOBRPAGI-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.16
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethylsulfonyl)phenyl]-6-(2,3,4-tribromo-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-ene?

The IUPAC name of 5-[4-(difluoromethylsulfonyl)phenyl]-6-(2,3,4-tribromo-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-ene (CID 67570608) is 5-[4-(difluoromethylsulfonyl)phenyl]-6-(2,3,4-tribromo-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-ene.

What is the SMILES notation for 5-[4-(difluoromethylsulfonyl)phenyl]-6-(2,3,4-tribromo-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-ene?

The canonical SMILES for 5-[4-(difluoromethylsulfonyl)phenyl]-6-(2,3,4-tribromo-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-ene is COC1(Br)C=CC(C2=C(c3ccc(S(=O)(=O)C(F)F)cc3)CC3(CC3)C2)=C(Br)C1Br.

What is the InChIKey of 5-[4-(difluoromethylsulfonyl)phenyl]-6-(2,3,4-tribromo-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-ene?

The InChIKey is PVZQNEQOBRPAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Br3F2O3S/c1-29-21(24)7-6-14(17(22)18(21)23)16-11-20(8-9-20)10-15(16)12-2-4-13(5-3-12)30(27,28)19(25)26/h2-7,18-19H,8-11H2,1H3.

What are the key properties of 5-[4-(difluoromethylsulfonyl)phenyl]-6-(2,3,4-tribromo-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-ene?

5-[4-(difluoromethylsulfonyl)phenyl]-6-(2,3,4-tribromo-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-ene has a molecular weight of 629.16 g/mol, XLogP of 6.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(difluoromethylsulfonyl)phenyl]-6-(2,3,4-tribromo-4-methoxycyclohexa-1,5-dien-1-yl)spiro[2.4]hept-5-ene is sourced from PubChem (CID 67570608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).