2-(2-methoxyphenyl)-1,3-benzoxazole-4-sulfonic acid

C14H11NO5S — CID 46910775

IUPAC2-(2-methoxyphenyl)-1,3-benzoxazole-4-sulfonic acid
SMILESCOc1ccccc1-c1nc2c(S(=O)(=O)O)cccc2o1
InChIInChI=1S/C14H11NO5S/c1-19-10-6-3-2-5-9(10)14-15-13-11(20-14)7-4-8-12(13)21(16,17)18/h2-8H,1H3,(H,16,17,18)
InChIKeyYOQROBMWJPTLKY-UHFFFAOYSA-N
MW305.31 g/mol
LogP2.75
Rot. Bonds3

About 2-(2-methoxyphenyl)-1,3-benzoxazole-4-sulfonic acid

2-(2-methoxyphenyl)-1,3-benzoxazole-4-sulfonic acid (PubChem CID 46910775) has the molecular formula C14H11NO5S and a molecular weight of 305.31 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-1,3-benzoxazole-4-sulfonic acid.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-1,3-benzoxazole-4-sulfonic acid
PubChem CID46910775
Molecular FormulaC14H11NO5S
Molecular Weight305.31 g/mol
Exact Mass305.04
IUPAC Name2-(2-methoxyphenyl)-1,3-benzoxazole-4-sulfonic acid
SMILESCOc1ccccc1-c1nc2c(S(=O)(=O)O)cccc2o1
InChIInChI=1S/C14H11NO5S/c1-19-10-6-3-2-5-9(10)14-15-13-11(20-14)7-4-8-12(13)21(16,17)18/h2-8H,1H3,(H,16,17,18)
InChIKeyYOQROBMWJPTLKY-UHFFFAOYSA-N
XLogP2.75
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-methoxyphenyl)-1,3-benzoxazole-4-sulfonic acid?
The IUPAC name of 2-(2-methoxyphenyl)-1,3-benzoxazole-4-sulfonic acid (CID 46910775) is 2-(2-methoxyphenyl)-1,3-benzoxazole-4-sulfonic acid.
What is the SMILES notation for 2-(2-methoxyphenyl)-1,3-benzoxazole-4-sulfonic acid?
The canonical SMILES for 2-(2-methoxyphenyl)-1,3-benzoxazole-4-sulfonic acid is COc1ccccc1-c1nc2c(S(=O)(=O)O)cccc2o1.
What is the InChIKey of 2-(2-methoxyphenyl)-1,3-benzoxazole-4-sulfonic acid?
The InChIKey is YOQROBMWJPTLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO5S/c1-19-10-6-3-2-5-9(10)14-15-13-11(20-14)7-4-8-12(13)21(16,17)18/h2-8H,1H3,(H,16,17,18).
What are the key properties of 2-(2-methoxyphenyl)-1,3-benzoxazole-4-sulfonic acid?
2-(2-methoxyphenyl)-1,3-benzoxazole-4-sulfonic acid has a molecular weight of 305.31 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-1,3-benzoxazole-4-sulfonic acid is sourced from PubChem (CID 46910775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).