disodium;2-[4-(4-methoxyphenyl)phenoxy]-5-(4-methylbenzene-5-id-1-yl)sulfonylbenzenesulfonate

C26H20Na2O7S2 — CID 58185863

About disodium;2-[4-(4-methoxyphenyl)phenoxy]-5-(4-methylbenzene-5-id-1-yl)sulfonylbenzenesulfonate

disodium;2-[4-(4-methoxyphenyl)phenoxy]-5-(4-methylbenzene-5-id-1-yl)sulfonylbenzenesulfonate (PubChem CID 58185863) has the molecular formula C26H20Na2O7S2 and a molecular weight of 554.55 g/mol. Its IUPAC name is disodium;2-[4-(4-methoxyphenyl)phenoxy]-5-(4-methylbenzene-5-id-1-yl)sulfonylbenzenesulfonate.

Molecular Properties

• Compound Name: disodium;2-[4-(4-methoxyphenyl)phenoxy]-5-(4-methylbenzene-5-id-1-yl)sulfonylbenzenesulfonate
• PubChem CID: 58185863
• Molecular Formula: C26H20Na2O7S2
• Molecular Weight: 554.55 g/mol
• Exact Mass: 554.04
• IUPAC Name: disodium;2-[4-(4-methoxyphenyl)phenoxy]-5-(4-methylbenzene-5-id-1-yl)sulfonylbenzenesulfonate
• SMILES: COc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4c[c-]c(C)cc4)cc3S(=O)(=O)[O-])cc2)cc1.[Na+].[Na+]
• InChI: InChI=1S/C26H21O7S2.2Na/c1-18-3-13-23(14-4-18)34(27,28)24-15-16-25(26(17-24)35(29,30)31)33-22-11-7-20(8-12-22)19-5-9-21(32-2)10-6-19;;/h3,5-17H,1-2H3,(H,29,30,31);;/q-1;2*+1/p-1
• InChIKey: YDGNKKPTQRRLJD-UHFFFAOYSA-M
• XLogP: -0.99
• TPSA: 109.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.55
LogP ≤ 5	-0.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;2-[4-(4-methoxyphenyl)phenoxy]-5-(4-methylbenzene-5-id-1-yl)sulfonylbenzenesulfonate?

The IUPAC name of disodium;2-[4-(4-methoxyphenyl)phenoxy]-5-(4-methylbenzene-5-id-1-yl)sulfonylbenzenesulfonate (CID 58185863) is disodium;2-[4-(4-methoxyphenyl)phenoxy]-5-(4-methylbenzene-5-id-1-yl)sulfonylbenzenesulfonate.

What is the SMILES notation for disodium;2-[4-(4-methoxyphenyl)phenoxy]-5-(4-methylbenzene-5-id-1-yl)sulfonylbenzenesulfonate?

The canonical SMILES for disodium;2-[4-(4-methoxyphenyl)phenoxy]-5-(4-methylbenzene-5-id-1-yl)sulfonylbenzenesulfonate is COc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4c[c-]c(C)cc4)cc3S(=O)(=O)[O-])cc2)cc1.[Na+].[Na+].

What is the InChIKey of disodium;2-[4-(4-methoxyphenyl)phenoxy]-5-(4-methylbenzene-5-id-1-yl)sulfonylbenzenesulfonate?

The InChIKey is YDGNKKPTQRRLJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H21O7S2.2Na/c1-18-3-13-23(14-4-18)34(27,28)24-15-16-25(26(17-24)35(29,30)31)33-22-11-7-20(8-12-22)19-5-9-21(32-2)10-6-19;;/h3,5-17H,1-2H3,(H,29,30,31);;/q-1;2*+1/p-1.

What are the key properties of disodium;2-[4-(4-methoxyphenyl)phenoxy]-5-(4-methylbenzene-5-id-1-yl)sulfonylbenzenesulfonate?

disodium;2-[4-(4-methoxyphenyl)phenoxy]-5-(4-methylbenzene-5-id-1-yl)sulfonylbenzenesulfonate has a molecular weight of 554.55 g/mol, XLogP of -0.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-[4-(4-methoxyphenyl)phenoxy]-5-(4-methylbenzene-5-id-1-yl)sulfonylbenzenesulfonate is sourced from PubChem (CID 58185863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).