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

C28H26Cl3NO6S — CID 6701610

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

4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2,2,2-trichloroacetyl)amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6701610) has the molecular formula C28H26Cl3NO6S and a molecular weight of 610.94 g/mol. Its IUPAC name is 4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2,2,2-trichloroacetyl)amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2,2,2-trichloroacetyl)amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 6701610
• Molecular Formula: C28H26Cl3NO6S
• Molecular Weight: 610.94 g/mol
• Exact Mass: 609.05
• IUPAC Name: 4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2,2,2-trichloroacetyl)amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: O=C(O)c1ccc(SC[C@H]2C[C@@H](c3ccc(CO)cc3)O[C@@H](c3ccc(CNC(=O)C(Cl)(Cl)Cl)cc3)O2)cc1
• InChI: InChI=1S/C28H26Cl3NO6S/c29-28(30,31)27(36)32-14-17-1-7-21(8-2-17)26-37-22(16-39-23-11-9-20(10-12-23)25(34)35)13-24(38-26)19-5-3-18(15-33)4-6-19/h1-12,22,24,26,33H,13-16H2,(H,32,36)(H,34,35)/t22-,24+,26+/m1/s1
• InChIKey: QHJACRHFMGNISB-CWDLOFLHSA-N
• XLogP: 6.20
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.94
LogP ≤ 5	6.20
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,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2,2,2-trichloroacetyl)amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The IUPAC name of 4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2,2,2-trichloroacetyl)amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6701610) is 4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2,2,2-trichloroacetyl)amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

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

The canonical SMILES for 4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2,2,2-trichloroacetyl)amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is O=C(O)c1ccc(SC[C@H]2C[C@@H](c3ccc(CO)cc3)O[C@@H](c3ccc(CNC(=O)C(Cl)(Cl)Cl)cc3)O2)cc1.

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

The InChIKey is QHJACRHFMGNISB-CWDLOFLHSA-N. The full InChI is InChI=1S/C28H26Cl3NO6S/c29-28(30,31)27(36)32-14-17-1-7-21(8-2-17)26-37-22(16-39-23-11-9-20(10-12-23)25(34)35)13-24(38-26)19-5-3-18(15-33)4-6-19/h1-12,22,24,26,33H,13-16H2,(H,32,36)(H,34,35)/t22-,24+,26+/m1/s1.

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

4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2,2,2-trichloroacetyl)amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 610.94 g/mol, XLogP of 6.20, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R,4R,6S)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2,2,2-trichloroacetyl)amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6701610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).