5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-(hydroxymethyl)benzenesulfinic acid

C32H31ClF3NO4S — CID 126668258

About 5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-(hydroxymethyl)benzenesulfinic acid

5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-(hydroxymethyl)benzenesulfinic acid (PubChem CID 126668258) has the molecular formula C32H31ClF3NO4S and a molecular weight of 618.12 g/mol. Its IUPAC name is 5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-(hydroxymethyl)benzenesulfinic acid.

Molecular Properties

• Compound Name: 5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-(hydroxymethyl)benzenesulfinic acid
• PubChem CID: 126668258
• Molecular Formula: C32H31ClF3NO4S
• Molecular Weight: 618.12 g/mol
• Exact Mass: 617.16
• IUPAC Name: 5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-(hydroxymethyl)benzenesulfinic acid
• SMILES: O=S(O)c1cc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)ccc1CO
• InChI: InChI=1S/C32H31ClF3NO4S/c33-31-25(13-7-14-29(31)32(34,35)36)20-37(17-8-18-41-27-16-15-26(22-38)30(19-27)42(39)40)21-28(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-7,9-16,19,28,38H,8,17-18,20-22H2,(H,39,40)
• InChIKey: DOXZKYMBRLHYIG-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.12
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-(hydroxymethyl)benzenesulfinic acid?

The IUPAC name of 5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-(hydroxymethyl)benzenesulfinic acid (CID 126668258) is 5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-(hydroxymethyl)benzenesulfinic acid.

What is the SMILES notation for 5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-(hydroxymethyl)benzenesulfinic acid?

The canonical SMILES for 5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-(hydroxymethyl)benzenesulfinic acid is O=S(O)c1cc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)ccc1CO.

What is the InChIKey of 5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-(hydroxymethyl)benzenesulfinic acid?

The InChIKey is DOXZKYMBRLHYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClF3NO4S/c33-31-25(13-7-14-29(31)32(34,35)36)20-37(17-8-18-41-27-16-15-26(22-38)30(19-27)42(39)40)21-28(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-7,9-16,19,28,38H,8,17-18,20-22H2,(H,39,40).

What are the key properties of 5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-(hydroxymethyl)benzenesulfinic acid?

5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-(hydroxymethyl)benzenesulfinic acid has a molecular weight of 618.12 g/mol, XLogP of 7.53, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]-2-(hydroxymethyl)benzenesulfinic acid is sourced from PubChem (CID 126668258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).