4-methyl-2-[2-[(1R)-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]benzenesulfonic acid

C27H33NO6S — CID 87408440

About 4-methyl-2-[2-[(1R)-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]benzenesulfonic acid

4-methyl-2-[2-[(1R)-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]benzenesulfonic acid (PubChem CID 87408440) has the molecular formula C27H33NO6S and a molecular weight of 499.63 g/mol. Its IUPAC name is 4-methyl-2-[2-[(1R)-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-methyl-2-[2-[(1R)-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]benzenesulfonic acid
• PubChem CID: 87408440
• Molecular Formula: C27H33NO6S
• Molecular Weight: 499.63 g/mol
• Exact Mass: 499.20
• IUPAC Name: 4-methyl-2-[2-[(1R)-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]benzenesulfonic acid
• SMILES: Cc1cccc(-c2nc(COC3CCCC[C@H]3OCCc3cc(C)ccc3S(=O)(=O)O)c(C)o2)c1
• InChI: InChI=1S/C27H33NO6S/c1-18-7-6-8-22(16-18)27-28-23(20(3)34-27)17-33-25-10-5-4-9-24(25)32-14-13-21-15-19(2)11-12-26(21)35(29,30)31/h6-8,11-12,15-16,24-25H,4-5,9-10,13-14,17H2,1-3H3,(H,29,30,31)/t24-,25?/m1/s1
• InChIKey: OVBQKRUNCVAHQY-IKOFQBKESA-N
• XLogP: 5.60
• TPSA: 98.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.63
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-[(1R)-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]benzenesulfonic acid?

The IUPAC name of 4-methyl-2-[2-[(1R)-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]benzenesulfonic acid (CID 87408440) is 4-methyl-2-[2-[(1R)-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]benzenesulfonic acid.

What is the SMILES notation for 4-methyl-2-[2-[(1R)-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]benzenesulfonic acid?

The canonical SMILES for 4-methyl-2-[2-[(1R)-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]benzenesulfonic acid is Cc1cccc(-c2nc(COC3CCCC[C@H]3OCCc3cc(C)ccc3S(=O)(=O)O)c(C)o2)c1.

What is the InChIKey of 4-methyl-2-[2-[(1R)-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]benzenesulfonic acid?

The InChIKey is OVBQKRUNCVAHQY-IKOFQBKESA-N. The full InChI is InChI=1S/C27H33NO6S/c1-18-7-6-8-22(16-18)27-28-23(20(3)34-27)17-33-25-10-5-4-9-24(25)32-14-13-21-15-19(2)11-12-26(21)35(29,30)31/h6-8,11-12,15-16,24-25H,4-5,9-10,13-14,17H2,1-3H3,(H,29,30,31)/t24-,25?/m1/s1.

What are the key properties of 4-methyl-2-[2-[(1R)-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]benzenesulfonic acid?

4-methyl-2-[2-[(1R)-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]benzenesulfonic acid has a molecular weight of 499.63 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-[2-[(1R)-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]benzenesulfonic acid is sourced from PubChem (CID 87408440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).