[[2-chloro-4-[[(2-chloro-4-fluorophenyl)sulfonyl-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid

C28H21Cl2F3N5O5PS — CID 58663154

About [[2-chloro-4-[[(2-chloro-4-fluorophenyl)sulfonyl-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid

[[2-chloro-4-[[(2-chloro-4-fluorophenyl)sulfonyl-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 58663154) has the molecular formula C28H21Cl2F3N5O5PS and a molecular weight of 698.45 g/mol. Its IUPAC name is [[2-chloro-4-[[(2-chloro-4-fluorophenyl)sulfonyl-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-chloro-4-[[(2-chloro-4-fluorophenyl)sulfonyl-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
• PubChem CID: 58663154
• Molecular Formula: C28H21Cl2F3N5O5PS
• Molecular Weight: 698.45 g/mol
• Exact Mass: 697.03
• IUPAC Name: [[2-chloro-4-[[(2-chloro-4-fluorophenyl)sulfonyl-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
• SMILES: O=P(O)(O)C(F)(F)c1ccc(CN(Cc2ccc(-c3cccc(-c4nn[nH]n4)c3)cc2)S(=O)(=O)c2ccc(F)cc2Cl)cc1Cl
• InChI: InChI=1S/C28H21Cl2F3N5O5PS/c29-24-12-18(6-10-23(24)28(32,33)44(39,40)41)16-38(45(42,43)26-11-9-22(31)14-25(26)30)15-17-4-7-19(8-5-17)20-2-1-3-21(13-20)27-34-36-37-35-27/h1-14H,15-16H2,(H2,39,40,41)(H,34,35,36,37)
• InChIKey: DBNGOFMOYANTLN-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 149.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.45
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	3
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 [[2-chloro-4-[[(2-chloro-4-fluorophenyl)sulfonyl-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[2-chloro-4-[[(2-chloro-4-fluorophenyl)sulfonyl-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid (CID 58663154) is [[2-chloro-4-[[(2-chloro-4-fluorophenyl)sulfonyl-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[2-chloro-4-[[(2-chloro-4-fluorophenyl)sulfonyl-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[2-chloro-4-[[(2-chloro-4-fluorophenyl)sulfonyl-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(CN(Cc2ccc(-c3cccc(-c4nn[nH]n4)c3)cc2)S(=O)(=O)c2ccc(F)cc2Cl)cc1Cl.

What is the InChIKey of [[2-chloro-4-[[(2-chloro-4-fluorophenyl)sulfonyl-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid?

The InChIKey is DBNGOFMOYANTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2F3N5O5PS/c29-24-12-18(6-10-23(24)28(32,33)44(39,40)41)16-38(45(42,43)26-11-9-22(31)14-25(26)30)15-17-4-7-19(8-5-17)20-2-1-3-21(13-20)27-34-36-37-35-27/h1-14H,15-16H2,(H2,39,40,41)(H,34,35,36,37).

What are the key properties of [[2-chloro-4-[[(2-chloro-4-fluorophenyl)sulfonyl-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid?

[[2-chloro-4-[[(2-chloro-4-fluorophenyl)sulfonyl-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 698.45 g/mol, XLogP of 6.60, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-chloro-4-[[(2-chloro-4-fluorophenyl)sulfonyl-[[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 58663154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).