5-[3-ethoxy-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid

C29H28N2O8S2 — CID 68672161

About 5-[3-ethoxy-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid

5-[3-ethoxy-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid (PubChem CID 68672161) has the molecular formula C29H28N2O8S2 and a molecular weight of 596.68 g/mol. Its IUPAC name is 5-[3-ethoxy-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid.

Molecular Properties

• Compound Name: 5-[3-ethoxy-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid
• PubChem CID: 68672161
• Molecular Formula: C29H28N2O8S2
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.13
• IUPAC Name: 5-[3-ethoxy-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid
• SMILES: CCOc1cc(Oc2ccc(N(c3ccc(C)cc3)S(=O)O)c(C(=O)O)c2)ccc1N(c1ccc(C)cc1)S(=O)O
• InChI: InChI=1S/C29H28N2O8S2/c1-4-38-28-18-24(14-16-27(28)31(41(36)37)22-11-7-20(3)8-12-22)39-23-13-15-26(25(17-23)29(32)33)30(40(34)35)21-9-5-19(2)6-10-21/h5-18H,4H2,1-3H3,(H,32,33)(H,34,35)(H,36,37)
• InChIKey: TXHIYTJYRDCXEB-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 136.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-ethoxy-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid?

The IUPAC name of 5-[3-ethoxy-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid (CID 68672161) is 5-[3-ethoxy-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid.

What is the SMILES notation for 5-[3-ethoxy-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid?

The canonical SMILES for 5-[3-ethoxy-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid is CCOc1cc(Oc2ccc(N(c3ccc(C)cc3)S(=O)O)c(C(=O)O)c2)ccc1N(c1ccc(C)cc1)S(=O)O.

What is the InChIKey of 5-[3-ethoxy-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid?

The InChIKey is TXHIYTJYRDCXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O8S2/c1-4-38-28-18-24(14-16-27(28)31(41(36)37)22-11-7-20(3)8-12-22)39-23-13-15-26(25(17-23)29(32)33)30(40(34)35)21-9-5-19(2)6-10-21/h5-18H,4H2,1-3H3,(H,32,33)(H,34,35)(H,36,37).

What are the key properties of 5-[3-ethoxy-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid?

5-[3-ethoxy-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid has a molecular weight of 596.68 g/mol, XLogP of 6.74, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-ethoxy-4-(4-methyl-N-sulfinoanilino)phenoxy]-2-(4-methyl-N-sulfinoanilino)benzoic acid is sourced from PubChem (CID 68672161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).