3-[4-[4-[[4-(diethoxyphosphorylmethyl)phenyl]methylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid

C28H30F2NO8PS — CID 123830855

About 3-[4-[4-[[4-(diethoxyphosphorylmethyl)phenyl]methylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid

3-[4-[4-[[4-(diethoxyphosphorylmethyl)phenyl]methylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid (PubChem CID 123830855) has the molecular formula C28H30F2NO8PS and a molecular weight of 609.58 g/mol. Its IUPAC name is 3-[4-[4-[[4-(diethoxyphosphorylmethyl)phenyl]methylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-[4-[[4-(diethoxyphosphorylmethyl)phenyl]methylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid
• PubChem CID: 123830855
• Molecular Formula: C28H30F2NO8PS
• Molecular Weight: 609.58 g/mol
• Exact Mass: 609.14
• IUPAC Name: 3-[4-[4-[[4-(diethoxyphosphorylmethyl)phenyl]methylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid
• SMILES: CCOP(=O)(Cc1ccc(CNS(=O)(=O)c2ccc(Oc3c(F)cc(C=C(C)C(=O)O)cc3F)cc2)cc1)OCC
• InChI: InChI=1S/C28H30F2NO8PS/c1-4-37-40(34,38-5-2)18-21-8-6-20(7-9-21)17-31-41(35,36)24-12-10-23(11-13-24)39-27-25(29)15-22(16-26(27)30)14-19(3)28(32)33/h6-16,31H,4-5,17-18H2,1-3H3,(H,32,33)
• InChIKey: SHNKENXMPCPESM-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 128.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.58
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[4-(diethoxyphosphorylmethyl)phenyl]methylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid?

The IUPAC name of 3-[4-[4-[[4-(diethoxyphosphorylmethyl)phenyl]methylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid (CID 123830855) is 3-[4-[4-[[4-(diethoxyphosphorylmethyl)phenyl]methylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid.

What is the SMILES notation for 3-[4-[4-[[4-(diethoxyphosphorylmethyl)phenyl]methylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid?

The canonical SMILES for 3-[4-[4-[[4-(diethoxyphosphorylmethyl)phenyl]methylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid is CCOP(=O)(Cc1ccc(CNS(=O)(=O)c2ccc(Oc3c(F)cc(C=C(C)C(=O)O)cc3F)cc2)cc1)OCC.

What is the InChIKey of 3-[4-[4-[[4-(diethoxyphosphorylmethyl)phenyl]methylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid?

The InChIKey is SHNKENXMPCPESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2NO8PS/c1-4-37-40(34,38-5-2)18-21-8-6-20(7-9-21)17-31-41(35,36)24-12-10-23(11-13-24)39-27-25(29)15-22(16-26(27)30)14-19(3)28(32)33/h6-16,31H,4-5,17-18H2,1-3H3,(H,32,33).

What are the key properties of 3-[4-[4-[[4-(diethoxyphosphorylmethyl)phenyl]methylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid?

3-[4-[4-[[4-(diethoxyphosphorylmethyl)phenyl]methylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid has a molecular weight of 609.58 g/mol, XLogP of 6.49, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[[4-(diethoxyphosphorylmethyl)phenyl]methylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 123830855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).