[[4-[[(2-chlorophenyl)sulfonyl-[[4-[difluoro(phosphono)methyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid

C22H20ClF4NO8P2S — CID 11563595

About [[4-[[(2-chlorophenyl)sulfonyl-[[4-[difluoro(phosphono)methyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid

[[4-[[(2-chlorophenyl)sulfonyl-[[4-[difluoro(phosphono)methyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 11563595) has the molecular formula C22H20ClF4NO8P2S and a molecular weight of 631.86 g/mol. Its IUPAC name is [[4-[[(2-chlorophenyl)sulfonyl-[[4-[difluoro(phosphono)methyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[4-[[(2-chlorophenyl)sulfonyl-[[4-[difluoro(phosphono)methyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
• PubChem CID: 11563595
• Molecular Formula: C22H20ClF4NO8P2S
• Molecular Weight: 631.86 g/mol
• Exact Mass: 631.00
• IUPAC Name: [[4-[[(2-chlorophenyl)sulfonyl-[[4-[difluoro(phosphono)methyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
• SMILES: O=P(O)(O)C(F)(F)c1ccc(CN(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)S(=O)(=O)c2ccccc2Cl)cc1
• InChI: InChI=1S/C22H20ClF4NO8P2S/c23-19-3-1-2-4-20(19)39(35,36)28(13-15-5-9-17(10-6-15)21(24,25)37(29,30)31)14-16-7-11-18(12-8-16)22(26,27)38(32,33)34/h1-12H,13-14H2,(H2,29,30,31)(H2,32,33,34)
• InChIKey: YCBZXLBKXNICPO-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 152.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.86
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[4-[[(2-chlorophenyl)sulfonyl-[[4-[difluoro(phosphono)methyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[4-[[(2-chlorophenyl)sulfonyl-[[4-[difluoro(phosphono)methyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid (CID 11563595) is [[4-[[(2-chlorophenyl)sulfonyl-[[4-[difluoro(phosphono)methyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[4-[[(2-chlorophenyl)sulfonyl-[[4-[difluoro(phosphono)methyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[4-[[(2-chlorophenyl)sulfonyl-[[4-[difluoro(phosphono)methyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(CN(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)S(=O)(=O)c2ccccc2Cl)cc1.

What is the InChIKey of [[4-[[(2-chlorophenyl)sulfonyl-[[4-[difluoro(phosphono)methyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid?

The InChIKey is YCBZXLBKXNICPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF4NO8P2S/c23-19-3-1-2-4-20(19)39(35,36)28(13-15-5-9-17(10-6-15)21(24,25)37(29,30)31)14-16-7-11-18(12-8-16)22(26,27)38(32,33)34/h1-12H,13-14H2,(H2,29,30,31)(H2,32,33,34).

What are the key properties of [[4-[[(2-chlorophenyl)sulfonyl-[[4-[difluoro(phosphono)methyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid?

[[4-[[(2-chlorophenyl)sulfonyl-[[4-[difluoro(phosphono)methyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 631.86 g/mol, XLogP of 5.19, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[[(2-chlorophenyl)sulfonyl-[[4-[difluoro(phosphono)methyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 11563595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).