2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-sulfonic acid

C20H12N2O5S — CID 58810936

IUPAC2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-sulfonic acid
SMILESO=S(=O)(O)c1ccc2oc(-c3ccc(-c4nc5ccccc5o4)cc3)nc2c1
InChIInChI=1S/C20H12N2O5S/c23-28(24,25)14-9-10-18-16(11-14)22-20(27-18)13-7-5-12(6-8-13)19-21-15-3-1-2-4-17(15)26-19/h1-11H,(H,23,24,25)
InChIKeyBMRFQORZEWUXMX-UHFFFAOYSA-N
MW392.39 g/mol
LogP4.55
Rot. Bonds3

About 2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-sulfonic acid

2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-sulfonic acid (PubChem CID 58810936) has the molecular formula C20H12N2O5S and a molecular weight of 392.39 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-sulfonic acid.

Molecular Properties

Compound Name2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-sulfonic acid
PubChem CID58810936
Molecular FormulaC20H12N2O5S
Molecular Weight392.39 g/mol
Exact Mass392.05
IUPAC Name2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-sulfonic acid
SMILESO=S(=O)(O)c1ccc2oc(-c3ccc(-c4nc5ccccc5o4)cc3)nc2c1
InChIInChI=1S/C20H12N2O5S/c23-28(24,25)14-9-10-18-16(11-14)22-20(27-18)13-7-5-12(6-8-13)19-21-15-3-1-2-4-17(15)26-19/h1-11H,(H,23,24,25)
InChIKeyBMRFQORZEWUXMX-UHFFFAOYSA-N
XLogP4.55
TPSA106.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3-benzoxazol-2-yl)-2-[2-[4-(1,3-benzoxazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 157169382
5,8-bis(1,3-benzoxazol-2-yl)naphthalene-2-sulfonic acid;N-methylmethanamine
CID 173403814
2-(4-fluorophenyl)-5-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole
CID 17297014
5-[[4-(1,3-benzoxazol-2-yl)phenyl]sulfamoyl]-2-chlorobenzoic acid
CID 58937205
3-(1,3-benzoxazol-2-yl)-4-(5-formylfuran-2-yl)benzenesulfonic acid
CID 169335630
carbonyl difluoride;2-phenyl-1,3-benzoxazole
CID 158063385
N-[4-(1,3-benzoxazol-2-yl)phenyl]-3,4-dichlorobenzenesulfonamide
CID 155559479
1,3-benzoxazole-2-sulfonic acid;silver
CID 160787540
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
3-(1,3-benzoxazol-2-yl)-4-(1,2,2-tricyanoethenylamino)benzenesulfonic acid
CID 168610196
2-(3,4-dimethylphenyl)-5-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole
CID 17297013
5-chloro-2-(4-methylsulfonylphenyl)-1,3-benzoxazole
CID 67331973

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-sulfonic acid?
The IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-sulfonic acid (CID 58810936) is 2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-sulfonic acid.
What is the SMILES notation for 2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-sulfonic acid?
The canonical SMILES for 2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-sulfonic acid is O=S(=O)(O)c1ccc2oc(-c3ccc(-c4nc5ccccc5o4)cc3)nc2c1.
What is the InChIKey of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-sulfonic acid?
The InChIKey is BMRFQORZEWUXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O5S/c23-28(24,25)14-9-10-18-16(11-14)22-20(27-18)13-7-5-12(6-8-13)19-21-15-3-1-2-4-17(15)26-19/h1-11H,(H,23,24,25).
What are the key properties of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-sulfonic acid?
2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-sulfonic acid has a molecular weight of 392.39 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-5-sulfonic acid is sourced from PubChem (CID 58810936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).