[2-[2-chloro-4-[[[4-(3-cyanophenyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-1-(2,2-dimethylpropanoyloxy)-1-(2,2-dimethylpropanoyloxymethoxy)-2,2-difluoroethoxy]-oxophosphanium

C41H43ClF2N2O10PS+ — CID 123254824

About [2-[2-chloro-4-[[[4-(3-cyanophenyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-1-(2,2-dimethylpropanoyloxy)-1-(2,2-dimethylpropanoyloxymethoxy)-2,2-difluoroethoxy]-oxophosphanium

[2-[2-chloro-4-[[[4-(3-cyanophenyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-1-(2,2-dimethylpropanoyloxy)-1-(2,2-dimethylpropanoyloxymethoxy)-2,2-difluoroethoxy]-oxophosphanium (PubChem CID 123254824) has the molecular formula C41H43ClF2N2O10PS+ and a molecular weight of 860.29 g/mol. Its IUPAC name is [2-[2-chloro-4-[[[4-(3-cyanophenyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-1-(2,2-dimethylpropanoyloxy)-1-(2,2-dimethylpropanoyloxymethoxy)-2,2-difluoroethoxy]-oxophosphanium.

Molecular Properties

• Compound Name: [2-[2-chloro-4-[[[4-(3-cyanophenyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-1-(2,2-dimethylpropanoyloxy)-1-(2,2-dimethylpropanoyloxymethoxy)-2,2-difluoroethoxy]-oxophosphanium
• PubChem CID: 123254824
• Molecular Formula: C41H43ClF2N2O10PS+
• Molecular Weight: 860.29 g/mol
• Exact Mass: 859.20
• IUPAC Name: [2-[2-chloro-4-[[[4-(3-cyanophenyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-1-(2,2-dimethylpropanoyloxy)-1-(2,2-dimethylpropanoyloxymethoxy)-2,2-difluoroethoxy]-oxophosphanium
• SMILES: COc1ccccc1S(=O)(=O)N(Cc1ccc(-c2cccc(C#N)c2)cc1)Cc1ccc(C(F)(F)C(OCOC(=O)C(C)(C)C)(O[PH+]=O)OC(=O)C(C)(C)C)c(Cl)c1
• InChI: InChI=1S/C41H43ClF2N2O10PS/c1-38(2,3)36(47)53-26-54-41(56-57-49,55-37(48)39(4,5)6)40(43,44)32-20-17-29(22-33(32)42)25-46(58(50,51)35-14-9-8-13-34(35)52-7)24-27-15-18-30(19-16-27)31-12-10-11-28(21-31)23-45/h8-22,57H,24-26H2,1-7H3/q+1
• InChIKey: ZDGXJYFSNNJKSP-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 158.53 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.29
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-4-[[[4-(3-cyanophenyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-1-(2,2-dimethylpropanoyloxy)-1-(2,2-dimethylpropanoyloxymethoxy)-2,2-difluoroethoxy]-oxophosphanium?

The IUPAC name of [2-[2-chloro-4-[[[4-(3-cyanophenyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-1-(2,2-dimethylpropanoyloxy)-1-(2,2-dimethylpropanoyloxymethoxy)-2,2-difluoroethoxy]-oxophosphanium (CID 123254824) is [2-[2-chloro-4-[[[4-(3-cyanophenyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-1-(2,2-dimethylpropanoyloxy)-1-(2,2-dimethylpropanoyloxymethoxy)-2,2-difluoroethoxy]-oxophosphanium.

What is the SMILES notation for [2-[2-chloro-4-[[[4-(3-cyanophenyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-1-(2,2-dimethylpropanoyloxy)-1-(2,2-dimethylpropanoyloxymethoxy)-2,2-difluoroethoxy]-oxophosphanium?

The canonical SMILES for [2-[2-chloro-4-[[[4-(3-cyanophenyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-1-(2,2-dimethylpropanoyloxy)-1-(2,2-dimethylpropanoyloxymethoxy)-2,2-difluoroethoxy]-oxophosphanium is COc1ccccc1S(=O)(=O)N(Cc1ccc(-c2cccc(C#N)c2)cc1)Cc1ccc(C(F)(F)C(OCOC(=O)C(C)(C)C)(O[PH+]=O)OC(=O)C(C)(C)C)c(Cl)c1.

What is the InChIKey of [2-[2-chloro-4-[[[4-(3-cyanophenyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-1-(2,2-dimethylpropanoyloxy)-1-(2,2-dimethylpropanoyloxymethoxy)-2,2-difluoroethoxy]-oxophosphanium?

The InChIKey is ZDGXJYFSNNJKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43ClF2N2O10PS/c1-38(2,3)36(47)53-26-54-41(56-57-49,55-37(48)39(4,5)6)40(43,44)32-20-17-29(22-33(32)42)25-46(58(50,51)35-14-9-8-13-34(35)52-7)24-27-15-18-30(19-16-27)31-12-10-11-28(21-31)23-45/h8-22,57H,24-26H2,1-7H3/q+1.

What are the key properties of [2-[2-chloro-4-[[[4-(3-cyanophenyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-1-(2,2-dimethylpropanoyloxy)-1-(2,2-dimethylpropanoyloxymethoxy)-2,2-difluoroethoxy]-oxophosphanium?

[2-[2-chloro-4-[[[4-(3-cyanophenyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-1-(2,2-dimethylpropanoyloxy)-1-(2,2-dimethylpropanoyloxymethoxy)-2,2-difluoroethoxy]-oxophosphanium has a molecular weight of 860.29 g/mol, XLogP of 9.13, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-chloro-4-[[[4-(3-cyanophenyl)phenyl]methyl-(2-methoxyphenyl)sulfonylamino]methyl]phenyl]-1-(2,2-dimethylpropanoyloxy)-1-(2,2-dimethylpropanoyloxymethoxy)-2,2-difluoroethoxy]-oxophosphanium is sourced from PubChem (CID 123254824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).