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

C21H14N2O11S3 — CID 20643404

IUPAC2-[4-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid
SMILESCc1cc(S(=O)(=O)O)c2nc(-c3ccc(-c4nc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5o4)cc3)oc2c1
InChIInChI=1S/C21H14N2O11S3/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/h2-9H,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32)
InChIKeyVGVZOUVWNYKQTN-UHFFFAOYSA-N
MW566.55 g/mol
LogP3.35
Rot. Bonds5

About 2-[4-(6-methyl-4-sulfo-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 20643404) has the molecular formula C21H14N2O11S3 and a molecular weight of 566.55 g/mol. Its IUPAC name is 2-[4-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid.

Molecular Properties

Compound Name2-[4-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid
PubChem CID20643404
Molecular FormulaC21H14N2O11S3
Molecular Weight566.55 g/mol
Exact Mass565.98
IUPAC Name2-[4-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid
SMILESCc1cc(S(=O)(=O)O)c2nc(-c3ccc(-c4nc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5o4)cc3)oc2c1
InChIInChI=1S/C21H14N2O11S3/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/h2-9H,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32)
InChIKeyVGVZOUVWNYKQTN-UHFFFAOYSA-N
XLogP3.35
TPSA215.17 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.55
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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-4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid (CID 20643404) is 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-4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid?
The canonical SMILES for 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.
What is the InChIKey of 2-[4-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid?
The InChIKey is VGVZOUVWNYKQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O11S3/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/h2-9H,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32).
What are the key properties of 2-[4-(6-methyl-4-sulfo-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 566.55 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-methyl-4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid is sourced from PubChem (CID 20643404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).