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

C35H32Cl3NO6S — CID 6690555

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

4-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[(2,2,2-trichloroacetyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6690555) has the molecular formula C35H32Cl3NO6S and a molecular weight of 701.07 g/mol. Its IUPAC name is 4-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[(2,2,2-trichloroacetyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[(2,2,2-trichloroacetyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 6690555
• Molecular Formula: C35H32Cl3NO6S
• Molecular Weight: 701.07 g/mol
• Exact Mass: 699.10
• IUPAC Name: 4-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[(2,2,2-trichloroacetyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(-c3ccccc3CNC(=O)C(Cl)(Cl)Cl)cc2)O[C@H]1CSc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C35H32Cl3NO6S/c1-21-30(20-46-28-16-14-25(15-17-28)32(41)42)44-33(45-31(21)24-8-6-22(19-40)7-9-24)26-12-10-23(11-13-26)29-5-3-2-4-27(29)18-39-34(43)35(36,37)38/h2-17,21,30-31,33,40H,18-20H2,1H3,(H,39,43)(H,41,42)/t21-,30+,31?,33+/m1/s1
• InChIKey: PZASYWFTFBRZEY-CCCQMLQXSA-N
• XLogP: 8.11
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.07
LogP ≤ 5	8.11
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-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[(2,2,2-trichloroacetyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The IUPAC name of 4-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[(2,2,2-trichloroacetyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6690555) is 4-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[(2,2,2-trichloroacetyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

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

The canonical SMILES for 4-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[(2,2,2-trichloroacetyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(-c3ccccc3CNC(=O)C(Cl)(Cl)Cl)cc2)O[C@H]1CSc1ccc(C(=O)O)cc1.

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

The InChIKey is PZASYWFTFBRZEY-CCCQMLQXSA-N. The full InChI is InChI=1S/C35H32Cl3NO6S/c1-21-30(20-46-28-16-14-25(15-17-28)32(41)42)44-33(45-31(21)24-8-6-22(19-40)7-9-24)26-12-10-23(11-13-26)29-5-3-2-4-27(29)18-39-34(43)35(36,37)38/h2-17,21,30-31,33,40H,18-20H2,1H3,(H,39,43)(H,41,42)/t21-,30+,31?,33+/m1/s1.

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

4-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[(2,2,2-trichloroacetyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 701.07 g/mol, XLogP of 8.11, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[2-[[(2,2,2-trichloroacetyl)amino]methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6690555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).