2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;2-[4-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid

C42H28N4O19S5 — CID 90760063

About 2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;2-[4-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid

2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;2-[4-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid (PubChem CID 90760063) has the molecular formula C42H28N4O19S5 and a molecular weight of 1053.03 g/mol. Its IUPAC name is 2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;2-[4-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid.

Molecular Properties

• Compound Name: 2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;2-[4-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid
• PubChem CID: 90760063
• Molecular Formula: C42H28N4O19S5
• Molecular Weight: 1053.03 g/mol
• Exact Mass: 1052.00
• IUPAC Name: 2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;2-[4-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid
• SMILES: Cc1cc(S(=O)(=O)O)c2nc(-c3ccc(-c4nc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5o4)cc3)oc2c1.Cc1ccc2nc(-c3ccc(-c4nc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5o4)cc3)oc2c1
• InChI: InChI=1S/C21H14N2O11S3.C21H14N2O8S2/c1-10-6-14-18(16(7-10)36(27,28)29)22-20(33-14)11-2-4-12(5-3-11)21-23-19-15(34-21)8-13(35(24,25)26)9-17(19)37(30,31)32;1-11-2-7-15-16(8-11)30-20(22-15)12-3-5-13(6-4-12)21-23-19-17(31-21)9-14(32(24,25)26)10-18(19)33(27,28)29/h2-9H,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32);2-10H,1H3,(H,24,25,26)(H,27,28,29)
• InChIKey: KFMNVDDPTKEMQP-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 375.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.03
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;2-[4-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid?

The IUPAC name of 2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;2-[4-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid (CID 90760063) is 2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;2-[4-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid.

What is the SMILES notation for 2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;2-[4-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid?

The canonical SMILES for 2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;2-[4-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid is Cc1cc(S(=O)(=O)O)c2nc(-c3ccc(-c4nc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5o4)cc3)oc2c1.Cc1ccc2nc(-c3ccc(-c4nc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5o4)cc3)oc2c1.

What is the InChIKey of 2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;2-[4-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid?

The InChIKey is KFMNVDDPTKEMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O11S3.C21H14N2O8S2/c1-10-6-14-18(16(7-10)36(27,28)29)22-20(33-14)11-2-4-12(5-3-11)21-23-19-15(34-21)8-13(35(24,25)26)9-17(19)37(30,31)32;1-11-2-7-15-16(8-11)30-20(22-15)12-3-5-13(6-4-12)21-23-19-17(31-21)9-14(32(24,25)26)10-18(19)33(27,28)29/h2-9H,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32);2-10H,1H3,(H,24,25,26)(H,27,28,29).

What are the key properties of 2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;2-[4-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid?

2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;2-[4-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid has a molecular weight of 1053.03 g/mol, XLogP of 7.46, 9 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;2-[4-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid is sourced from PubChem (CID 90760063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).