[[4-[[(2Z,4E)-3,4-bis(ethenyl)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]sulfanylmethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid

C22H24BrF2O3PS — CID 142085973

About [[4-[[(2Z,4E)-3,4-bis(ethenyl)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]sulfanylmethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid

[[4-[[(2Z,4E)-3,4-bis(ethenyl)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]sulfanylmethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid (PubChem CID 142085973) has the molecular formula C22H24BrF2O3PS and a molecular weight of 517.37 g/mol. Its IUPAC name is [[4-[[(2Z,4E)-3,4-bis(ethenyl)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]sulfanylmethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[4-[[(2Z,4E)-3,4-bis(ethenyl)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]sulfanylmethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
• PubChem CID: 142085973
• Molecular Formula: C22H24BrF2O3PS
• Molecular Weight: 517.37 g/mol
• Exact Mass: 516.03
• IUPAC Name: [[4-[[(2Z,4E)-3,4-bis(ethenyl)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]sulfanylmethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
• SMILES: C=C/C=C(C=C)/C(C=C)=C(/C=C\C)CSCc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1
• InChI: InChI=1S/C22H24BrF2O3PS/c1-5-9-17(7-3)19(8-4)18(10-6-2)15-30-14-16-11-12-20(21(23)13-16)22(24,25)29(26,27)28/h5-13H,1,3-4,14-15H2,2H3,(H2,26,27,28)/b10-6-,17-9+,19-18-
• InChIKey: NJWHFWUADKOGKI-KBDQJFQASA-N
• XLogP: 7.27
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.37
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[4-[[(2Z,4E)-3,4-bis(ethenyl)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]sulfanylmethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[4-[[(2Z,4E)-3,4-bis(ethenyl)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]sulfanylmethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid (CID 142085973) is [[4-[[(2Z,4E)-3,4-bis(ethenyl)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]sulfanylmethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[4-[[(2Z,4E)-3,4-bis(ethenyl)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]sulfanylmethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[4-[[(2Z,4E)-3,4-bis(ethenyl)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]sulfanylmethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid is C=C/C=C(C=C)/C(C=C)=C(/C=C\C)CSCc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1.

What is the InChIKey of [[4-[[(2Z,4E)-3,4-bis(ethenyl)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]sulfanylmethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?

The InChIKey is NJWHFWUADKOGKI-KBDQJFQASA-N. The full InChI is InChI=1S/C22H24BrF2O3PS/c1-5-9-17(7-3)19(8-4)18(10-6-2)15-30-14-16-11-12-20(21(23)13-16)22(24,25)29(26,27)28/h5-13H,1,3-4,14-15H2,2H3,(H2,26,27,28)/b10-6-,17-9+,19-18-.

What are the key properties of [[4-[[(2Z,4E)-3,4-bis(ethenyl)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]sulfanylmethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?

[[4-[[(2Z,4E)-3,4-bis(ethenyl)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]sulfanylmethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid has a molecular weight of 517.37 g/mol, XLogP of 7.27, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[[(2Z,4E)-3,4-bis(ethenyl)-2-[(Z)-prop-1-enyl]hepta-2,4,6-trienyl]sulfanylmethyl]-2-bromophenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 142085973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).