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

C27H24Cl3NO6S — CID 4548492

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

4-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[(2,2,2-trichloroacetyl)amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 4548492) has the molecular formula C27H24Cl3NO6S and a molecular weight of 596.92 g/mol. Its IUPAC name is 4-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[(2,2,2-trichloroacetyl)amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[(2,2,2-trichloroacetyl)amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 4548492
• Molecular Formula: C27H24Cl3NO6S
• Molecular Weight: 596.92 g/mol
• Exact Mass: 595.04
• IUPAC Name: 4-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[(2,2,2-trichloroacetyl)amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: O=C(O)c1ccc(SCC2CC(c3ccc(CO)cc3)OC(c3ccc(NC(=O)C(Cl)(Cl)Cl)cc3)O2)cc1
• InChI: InChI=1S/C27H24Cl3NO6S/c28-27(29,30)26(35)31-20-9-5-19(6-10-20)25-36-21(15-38-22-11-7-18(8-12-22)24(33)34)13-23(37-25)17-3-1-16(14-32)2-4-17/h1-12,21,23,25,32H,13-15H2,(H,31,35)(H,33,34)
• InChIKey: NLKQLOWHKGEDBO-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.92
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[(2,2,2-trichloroacetyl)amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 4548492) is 4-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[(2,2,2-trichloroacetyl)amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

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

The canonical SMILES for 4-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[(2,2,2-trichloroacetyl)amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is O=C(O)c1ccc(SCC2CC(c3ccc(CO)cc3)OC(c3ccc(NC(=O)C(Cl)(Cl)Cl)cc3)O2)cc1.

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

The InChIKey is NLKQLOWHKGEDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl3NO6S/c28-27(29,30)26(35)31-20-9-5-19(6-10-20)25-36-21(15-38-22-11-7-18(8-12-22)24(33)34)13-23(37-25)17-3-1-16(14-32)2-4-17/h1-12,21,23,25,32H,13-15H2,(H,31,35)(H,33,34).

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

4-[[6-[4-(hydroxymethyl)phenyl]-2-[4-[(2,2,2-trichloroacetyl)amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 596.92 g/mol, XLogP of 6.52, 8 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-[4-[(2,2,2-trichloroacetyl)amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 4548492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).