[[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid

C32H29F5O10P2S — CID 21265704

About [[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid

[[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 21265704) has the molecular formula C32H29F5O10P2S and a molecular weight of 762.58 g/mol. Its IUPAC name is [[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
• PubChem CID: 21265704
• Molecular Formula: C32H29F5O10P2S
• Molecular Weight: 762.58 g/mol
• Exact Mass: 762.09
• IUPAC Name: [[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
• SMILES: COc1ccc(C(=O)C(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)c2ccc(S(C)(=O)=O)cc2)cc1F
• InChI: InChI=1S/C32H29F5O10P2S/c1-47-28-16-7-22(17-27(28)33)29(38)30(23-12-14-26(15-13-23)50(2,45)46,18-20-3-8-24(9-4-20)31(34,35)48(39,40)41)19-21-5-10-25(11-6-21)32(36,37)49(42,43)44/h3-17H,18-19H2,1-2H3,(H2,39,40,41)(H2,42,43,44)
• InChIKey: PAFDTCGMJIBCGI-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 175.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.58
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid (CID 21265704) is [[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid is COc1ccc(C(=O)C(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)c2ccc(S(C)(=O)=O)cc2)cc1F.

What is the InChIKey of [[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid?

The InChIKey is PAFDTCGMJIBCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F5O10P2S/c1-47-28-16-7-22(17-27(28)33)29(38)30(23-12-14-26(15-13-23)50(2,45)46,18-20-3-8-24(9-4-20)31(34,35)48(39,40)41)19-21-5-10-25(11-6-21)32(36,37)49(42,43)44/h3-17H,18-19H2,1-2H3,(H2,39,40,41)(H2,42,43,44).

What are the key properties of [[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid?

[[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 762.58 g/mol, XLogP of 6.30, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)-2-(4-methylsulfonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 21265704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).