4-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[(2,3,4,5,6-pentafluorobenzoyl)amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

C32H24F5NO6S — CID 4174565

About 4-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[(2,3,4,5,6-pentafluorobenzoyl)amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

4-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[(2,3,4,5,6-pentafluorobenzoyl)amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 4174565) has the molecular formula C32H24F5NO6S and a molecular weight of 645.60 g/mol. Its IUPAC name is 4-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[(2,3,4,5,6-pentafluorobenzoyl)amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[(2,3,4,5,6-pentafluorobenzoyl)amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 4174565
• Molecular Formula: C32H24F5NO6S
• Molecular Weight: 645.60 g/mol
• Exact Mass: 645.12
• IUPAC Name: 4-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[(2,3,4,5,6-pentafluorobenzoyl)amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: O=C(O)c1ccc(SCC2CC(c3ccc(CO)cc3)OC(c3cccc(NC(=O)c4c(F)c(F)c(F)c(F)c4F)c3)O2)cc1
• InChI: InChI=1S/C32H24F5NO6S/c33-25-24(26(34)28(36)29(37)27(25)35)30(40)38-20-3-1-2-19(12-20)32-43-21(15-45-22-10-8-18(9-11-22)31(41)42)13-23(44-32)17-6-4-16(14-39)5-7-17/h1-12,21,23,32,39H,13-15H2,(H,38,40)(H,41,42)
• InChIKey: HIBRKIKVVSPQHZ-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.60
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[(2,3,4,5,6-pentafluorobenzoyl)amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The IUPAC name of 4-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[(2,3,4,5,6-pentafluorobenzoyl)amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 4174565) is 4-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[(2,3,4,5,6-pentafluorobenzoyl)amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

What is the SMILES notation for 4-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[(2,3,4,5,6-pentafluorobenzoyl)amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The canonical SMILES for 4-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[(2,3,4,5,6-pentafluorobenzoyl)amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is O=C(O)c1ccc(SCC2CC(c3ccc(CO)cc3)OC(c3cccc(NC(=O)c4c(F)c(F)c(F)c(F)c4F)c3)O2)cc1.

What is the InChIKey of 4-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[(2,3,4,5,6-pentafluorobenzoyl)amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The InChIKey is HIBRKIKVVSPQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F5NO6S/c33-25-24(26(34)28(36)29(37)27(25)35)30(40)38-20-3-1-2-19(12-20)32-43-21(15-45-22-10-8-18(9-11-22)31(41)42)13-23(44-32)17-6-4-16(14-39)5-7-17/h1-12,21,23,32,39H,13-15H2,(H,38,40)(H,41,42).

What are the key properties of 4-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[(2,3,4,5,6-pentafluorobenzoyl)amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

4-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[(2,3,4,5,6-pentafluorobenzoyl)amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 645.60 g/mol, XLogP of 7.16, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[(2,3,4,5,6-pentafluorobenzoyl)amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 4174565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).