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

C21H14N2O8S2 — CID 20643407

IUPAC2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid
SMILESCc1ccc2nc(-c3ccc(-c4nc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5o4)cc3)oc2c1
InChIInChI=1S/C21H14N2O8S2/c1-11-2-7-15-16(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/h2-10H,1H3,(H,24,25,26)(H,27,28,29)
InChIKeyOMKGHQQWDPGIKV-UHFFFAOYSA-N
MW486.48 g/mol
LogP4.10
Rot. Bonds4

About 2-[4-(6-methyl-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 (PubChem CID 20643407) has the molecular formula C21H14N2O8S2 and a molecular weight of 486.48 g/mol. Its IUPAC name is 2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid.

Molecular Properties

Compound Name2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid
PubChem CID20643407
Molecular FormulaC21H14N2O8S2
Molecular Weight486.48 g/mol
Exact Mass486.02
IUPAC Name2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid
SMILESCc1ccc2nc(-c3ccc(-c4nc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5o4)cc3)oc2c1
InChIInChI=1S/C21H14N2O8S2/c1-11-2-7-15-16(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/h2-10H,1H3,(H,24,25,26)(H,27,28,29)
InChIKeyOMKGHQQWDPGIKV-UHFFFAOYSA-N
XLogP4.10
TPSA160.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-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 (CID 20643407) is 2-[4-(6-methyl-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?
The canonical SMILES for 2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid is 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?
The InChIKey is OMKGHQQWDPGIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O8S2/c1-11-2-7-15-16(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/h2-10H,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-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid has a molecular weight of 486.48 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 20643407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).