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

C27H33NO6S — CID 87408440

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-methyl-2-[2-[(1R)-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]benzenesulfonic acid
SMILESCc1cccc(-c2nc(COC3CCCC[C@H]3OCCc3cc(C)ccc3S(=O)(=O)O)c(C)o2)c1
InChIInChI=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
InChIKeyOVBQKRUNCVAHQY-IKOFQBKESA-N
MW499.63 g/mol
LogP5.60
Rot. Bonds9

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 Name4-methyl-2-[2-[(1R)-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]benzenesulfonic acid
PubChem CID87408440
Molecular FormulaC27H33NO6S
Molecular Weight499.63 g/mol
Exact Mass499.20
IUPAC Name4-methyl-2-[2-[(1R)-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]benzenesulfonic acid
SMILESCc1cccc(-c2nc(COC3CCCC[C@H]3OCCc3cc(C)ccc3S(=O)(=O)O)c(C)o2)c1
InChIInChI=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
InChIKeyOVBQKRUNCVAHQY-IKOFQBKESA-N
XLogP5.60
TPSA98.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.63
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).

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