4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid

C28H32ClNO7S — CID 71738348

About 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid

4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid (PubChem CID 71738348) has the molecular formula C28H32ClNO7S and a molecular weight of 562.08 g/mol. Its IUPAC name is 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid
• PubChem CID: 71738348
• Molecular Formula: C28H32ClNO7S
• Molecular Weight: 562.08 g/mol
• Exact Mass: 561.16
• IUPAC Name: 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid
• SMILES: Cc1ccc(S(=O)(=O)O)cc1.O=C(O)CCCN1CCC[C@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C21H24ClNO4.C7H8O3S/c22-16-5-7-19(8-6-16)27-20-11-9-18(10-12-20)26-15-17-3-1-13-23(17)14-2-4-21(24)25;1-6-2-4-7(5-3-6)11(8,9)10/h5-12,17H,1-4,13-15H2,(H,24,25);2-5H,1H3,(H,8,9,10)/t17-;/m0./s1
• InChIKey: RVALMYWHCXCOEY-LMOVPXPDSA-N
• XLogP: 6.08
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.08
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
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-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid?

The IUPAC name of 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid (CID 71738348) is 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid.

What is the SMILES notation for 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid?

The canonical SMILES for 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.O=C(O)CCCN1CCC[C@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1.

What is the InChIKey of 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid?

The InChIKey is RVALMYWHCXCOEY-LMOVPXPDSA-N. The full InChI is InChI=1S/C21H24ClNO4.C7H8O3S/c22-16-5-7-19(8-6-16)27-20-11-9-18(10-12-20)26-15-17-3-1-13-23(17)14-2-4-21(24)25;1-6-2-4-7(5-3-6)11(8,9)10/h5-12,17H,1-4,13-15H2,(H,24,25);2-5H,1H3,(H,8,9,10)/t17-;/m0./s1.

What are the key properties of 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid?

4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid has a molecular weight of 562.08 g/mol, XLogP of 6.08, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid is sourced from PubChem (CID 71738348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).