disodium;3-carboxy-5-[5-[[2-[4-(4-carboxyphenoxy)phenyl]-1,3-benzoxazol-3-ium-5-yl]sulfonyl]-1,3-benzoxazol-3-ium-2-yl]benzenesulfonate;3-carboxy-5-[5-[[2-[4-(4-carboxyphenoxy)phenyl]-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazol-2-yl]benzenesulfonate

C68H40N4Na2O24S4+2 — CID 157329014

About disodium;3-carboxy-5-[5-[[2-[4-(4-carboxyphenoxy)phenyl]-1,3-benzoxazol-3-ium-5-yl]sulfonyl]-1,3-benzoxazol-3-ium-2-yl]benzenesulfonate;3-carboxy-5-[5-[[2-[4-(4-carboxyphenoxy)phenyl]-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazol-2-yl]benzenesulfonate

disodium;3-carboxy-5-[5-[[2-[4-(4-carboxyphenoxy)phenyl]-1,3-benzoxazol-3-ium-5-yl]sulfonyl]-1,3-benzoxazol-3-ium-2-yl]benzenesulfonate;3-carboxy-5-[5-[[2-[4-(4-carboxyphenoxy)phenyl]-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazol-2-yl]benzenesulfonate (PubChem CID 157329014) has the molecular formula C68H40N4Na2O24S4+2 and a molecular weight of 1471.32 g/mol. Its IUPAC name is disodium;3-carboxy-5-[5-[[2-[4-(4-carboxyphenoxy)phenyl]-1,3-benzoxazol-3-ium-5-yl]sulfonyl]-1,3-benzoxazol-3-ium-2-yl]benzenesulfonate;3-carboxy-5-[5-[[2-[4-(4-carboxyphenoxy)phenyl]-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazol-2-yl]benzenesulfonate.

Molecular Properties

• Compound Name: disodium;3-carboxy-5-[5-[[2-[4-(4-carboxyphenoxy)phenyl]-1,3-benzoxazol-3-ium-5-yl]sulfonyl]-1,3-benzoxazol-3-ium-2-yl]benzenesulfonate;3-carboxy-5-[5-[[2-[4-(4-carboxyphenoxy)phenyl]-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazol-2-yl]benzenesulfonate
• PubChem CID: 157329014
• Molecular Formula: C68H40N4Na2O24S4+2
• Molecular Weight: 1471.32 g/mol
• Exact Mass: 1470.07
• IUPAC Name: disodium;3-carboxy-5-[5-[[2-[4-(4-carboxyphenoxy)phenyl]-1,3-benzoxazol-3-ium-5-yl]sulfonyl]-1,3-benzoxazol-3-ium-2-yl]benzenesulfonate;3-carboxy-5-[5-[[2-[4-(4-carboxyphenoxy)phenyl]-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazol-2-yl]benzenesulfonate
• SMILES: O=C(O)c1ccc(Oc2ccc(-c3[nH+]c4cc(S(=O)(=O)c5ccc6oc(-c7cc(C(=O)O)cc(S(=O)(=O)[O-])c7)[nH+]c6c5)ccc4o3)cc2)cc1.O=C(O)c1ccc(Oc2ccc(-c3nc4cc(S(=O)(=O)c5ccc6oc(-c7cc(C(=O)O)cc(S(=O)(=O)[O-])c7)nc6c5)ccc4o3)cc2)cc1.[Na+].[Na+]
• InChI: InChI=1S/2C34H20N2O12S2.2Na/c2*37-33(38)19-3-7-23(8-4-19)46-22-5-1-18(2-6-22)31-35-27-16-24(9-11-29(27)47-31)49(41,42)25-10-12-30-28(17-25)36-32(48-30)20-13-21(34(39)40)15-26(14-20)50(43,44)45;;/h2*1-17H,(H,37,38)(H,39,40)(H,43,44,45);;/q;;2*+1
• InChIKey: BFBIVAFPPGQXMN-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 456.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1471.32
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;3-carboxy-5-[5-[[2-[4-(4-carboxyphenoxy)phenyl]-1,3-benzoxazol-3-ium-5-yl]sulfonyl]-1,3-benzoxazol-3-ium-2-yl]benzenesulfonate;3-carboxy-5-[5-[[2-[4-(4-carboxyphenoxy)phenyl]-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazol-2-yl]benzenesulfonate?

The IUPAC name of disodium;3-carboxy-5-[5-[[2-[4-(4-carboxyphenoxy)phenyl]-1,3-benzoxazol-3-ium-5-yl]sulfonyl]-1,3-benzoxazol-3-ium-2-yl]benzenesulfonate;3-carboxy-5-[5-[[2-[4-(4-carboxyphenoxy)phenyl]-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazol-2-yl]benzenesulfonate (CID 157329014) is disodium;3-carboxy-5-[5-[[2-[4-(4-carboxyphenoxy)phenyl]-1,3-benzoxazol-3-ium-5-yl]sulfonyl]-1,3-benzoxazol-3-ium-2-yl]benzenesulfonate;3-carboxy-5-[5-[[2-[4-(4-carboxyphenoxy)phenyl]-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazol-2-yl]benzenesulfonate.

What is the SMILES notation for disodium;3-carboxy-5-[5-[[2-[4-(4-carboxyphenoxy)phenyl]-1,3-benzoxazol-3-ium-5-yl]sulfonyl]-1,3-benzoxazol-3-ium-2-yl]benzenesulfonate;3-carboxy-5-[5-[[2-[4-(4-carboxyphenoxy)phenyl]-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazol-2-yl]benzenesulfonate?

The canonical SMILES for disodium;3-carboxy-5-[5-[[2-[4-(4-carboxyphenoxy)phenyl]-1,3-benzoxazol-3-ium-5-yl]sulfonyl]-1,3-benzoxazol-3-ium-2-yl]benzenesulfonate;3-carboxy-5-[5-[[2-[4-(4-carboxyphenoxy)phenyl]-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazol-2-yl]benzenesulfonate is O=C(O)c1ccc(Oc2ccc(-c3[nH+]c4cc(S(=O)(=O)c5ccc6oc(-c7cc(C(=O)O)cc(S(=O)(=O)[O-])c7)[nH+]c6c5)ccc4o3)cc2)cc1.O=C(O)c1ccc(Oc2ccc(-c3nc4cc(S(=O)(=O)c5ccc6oc(-c7cc(C(=O)O)cc(S(=O)(=O)[O-])c7)nc6c5)ccc4o3)cc2)cc1.[Na+].[Na+].

What is the InChIKey of disodium;3-carboxy-5-[5-[[2-[4-(4-carboxyphenoxy)phenyl]-1,3-benzoxazol-3-ium-5-yl]sulfonyl]-1,3-benzoxazol-3-ium-2-yl]benzenesulfonate;3-carboxy-5-[5-[[2-[4-(4-carboxyphenoxy)phenyl]-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazol-2-yl]benzenesulfonate?

The InChIKey is BFBIVAFPPGQXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C34H20N2O12S2.2Na/c2*37-33(38)19-3-7-23(8-4-19)46-22-5-1-18(2-6-22)31-35-27-16-24(9-11-29(27)47-31)49(41,42)25-10-12-30-28(17-25)36-32(48-30)20-13-21(34(39)40)15-26(14-20)50(43,44)45;;/h2*1-17H,(H,37,38)(H,39,40)(H,43,44,45);;/q;;2*+1.

What are the key properties of disodium;3-carboxy-5-[5-[[2-[4-(4-carboxyphenoxy)phenyl]-1,3-benzoxazol-3-ium-5-yl]sulfonyl]-1,3-benzoxazol-3-ium-2-yl]benzenesulfonate;3-carboxy-5-[5-[[2-[4-(4-carboxyphenoxy)phenyl]-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazol-2-yl]benzenesulfonate?

disodium;3-carboxy-5-[5-[[2-[4-(4-carboxyphenoxy)phenyl]-1,3-benzoxazol-3-ium-5-yl]sulfonyl]-1,3-benzoxazol-3-ium-2-yl]benzenesulfonate;3-carboxy-5-[5-[[2-[4-(4-carboxyphenoxy)phenyl]-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazol-2-yl]benzenesulfonate has a molecular weight of 1471.32 g/mol, XLogP of 5.30, 18 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;3-carboxy-5-[5-[[2-[4-(4-carboxyphenoxy)phenyl]-1,3-benzoxazol-3-ium-5-yl]sulfonyl]-1,3-benzoxazol-3-ium-2-yl]benzenesulfonate;3-carboxy-5-[5-[[2-[4-(4-carboxyphenoxy)phenyl]-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazol-2-yl]benzenesulfonate is sourced from PubChem (CID 157329014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).