5-[(Z)-2-(3-fluorosulfonyloxy-4-methoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene;2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol

C36H39FO12S — CID 163428609

About 5-[(Z)-2-(3-fluorosulfonyloxy-4-methoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene;2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol

5-[(Z)-2-(3-fluorosulfonyloxy-4-methoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene;2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol (PubChem CID 163428609) has the molecular formula C36H39FO12S and a molecular weight of 714.76 g/mol. Its IUPAC name is 5-[(Z)-2-(3-fluorosulfonyloxy-4-methoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene;2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol.

Molecular Properties

• Compound Name: 5-[(Z)-2-(3-fluorosulfonyloxy-4-methoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene;2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
• PubChem CID: 163428609
• Molecular Formula: C36H39FO12S
• Molecular Weight: 714.76 g/mol
• Exact Mass: 714.21
• IUPAC Name: 5-[(Z)-2-(3-fluorosulfonyloxy-4-methoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene;2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
• SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O.COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OS(=O)(=O)F
• InChI: InChI=1S/C18H19FO7S.C18H20O5/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3;1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11H,1-4H3;5-11,19H,1-4H3/b2*6-5-
• InChIKey: AOPDJKIGRICONX-NHEMYYLISA-N
• XLogP: 7.08
• TPSA: 137.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.76
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-(3-fluorosulfonyloxy-4-methoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene;2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol?

The IUPAC name of 5-[(Z)-2-(3-fluorosulfonyloxy-4-methoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene;2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol (CID 163428609) is 5-[(Z)-2-(3-fluorosulfonyloxy-4-methoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene;2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol.

What is the SMILES notation for 5-[(Z)-2-(3-fluorosulfonyloxy-4-methoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene;2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol?

The canonical SMILES for 5-[(Z)-2-(3-fluorosulfonyloxy-4-methoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene;2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol is COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O.COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OS(=O)(=O)F.

What is the InChIKey of 5-[(Z)-2-(3-fluorosulfonyloxy-4-methoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene;2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol?

The InChIKey is AOPDJKIGRICONX-NHEMYYLISA-N. The full InChI is InChI=1S/C18H19FO7S.C18H20O5/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3;1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11H,1-4H3;5-11,19H,1-4H3/b2*6-5-.

What are the key properties of 5-[(Z)-2-(3-fluorosulfonyloxy-4-methoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene;2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol?

5-[(Z)-2-(3-fluorosulfonyloxy-4-methoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene;2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol has a molecular weight of 714.76 g/mol, XLogP of 7.08, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-2-(3-fluorosulfonyloxy-4-methoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene;2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol is sourced from PubChem (CID 163428609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).