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

C33H26F5NO6S — CID 6696010

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

2-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6696010) has the molecular formula C33H26F5NO6S and a molecular weight of 659.63 g/mol. Its IUPAC name is 2-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 6696010
• Molecular Formula: C33H26F5NO6S
• Molecular Weight: 659.63 g/mol
• Exact Mass: 659.14
• IUPAC Name: 2-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: O=C(O)c1ccccc1SC[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(CNC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)O1
• InChI: InChI=1S/C33H26F5NO6S/c34-26-25(27(35)29(37)30(38)28(26)36)31(41)39-14-17-5-11-20(12-6-17)33-44-21(16-46-24-4-2-1-3-22(24)32(42)43)13-23(45-33)19-9-7-18(15-40)8-10-19/h1-12,21,23,33,40H,13-16H2,(H,39,41)(H,42,43)/t21-,23+,33+/m0/s1
• InChIKey: HWRRMPXKOXOKTB-XGUJDVQYSA-N
• XLogP: 6.84
• 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	659.63
LogP ≤ 5	6.84
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 2-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The IUPAC name of 2-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6696010) is 2-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

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

The canonical SMILES for 2-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is O=C(O)c1ccccc1SC[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2ccc(CNC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)O1.

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

The InChIKey is HWRRMPXKOXOKTB-XGUJDVQYSA-N. The full InChI is InChI=1S/C33H26F5NO6S/c34-26-25(27(35)29(37)30(38)28(26)36)31(41)39-14-17-5-11-20(12-6-17)33-44-21(16-46-24-4-2-1-3-22(24)32(42)43)13-23(45-33)19-9-7-18(15-40)8-10-19/h1-12,21,23,33,40H,13-16H2,(H,39,41)(H,42,43)/t21-,23+,33+/m0/s1.

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

2-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 659.63 g/mol, XLogP of 6.84, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,4S,6R)-6-[4-(hydroxymethyl)phenyl]-2-[4-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6696010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).