1,3-benzoxazole-7-sulfonic acid;N,N-dimethylformamide

C10H12N2O5S — CID 159121224

IUPAC1,3-benzoxazole-7-sulfonic acid;N,N-dimethylformamide
SMILESCN(C)C=O.O=S(=O)(O)c1cccc2ncoc12
InChIInChI=1S/C7H5NO4S.C3H7NO/c9-13(10,11)6-3-1-2-5-7(6)12-4-8-5;1-4(2)3-5/h1-4H,(H,9,10,11);3H,1-2H3
InChIKeyKFSIEGWNPHTNLG-UHFFFAOYSA-N
MW272.28 g/mol
LogP0.78
Rot. Bonds2

About 1,3-benzoxazole-7-sulfonic acid;N,N-dimethylformamide

1,3-benzoxazole-7-sulfonic acid;N,N-dimethylformamide (PubChem CID 159121224) has the molecular formula C10H12N2O5S and a molecular weight of 272.28 g/mol. Its IUPAC name is 1,3-benzoxazole-7-sulfonic acid;N,N-dimethylformamide.

Molecular Properties

Compound Name1,3-benzoxazole-7-sulfonic acid;N,N-dimethylformamide
PubChem CID159121224
Molecular FormulaC10H12N2O5S
Molecular Weight272.28 g/mol
Exact Mass272.05
IUPAC Name1,3-benzoxazole-7-sulfonic acid;N,N-dimethylformamide
SMILESCN(C)C=O.O=S(=O)(O)c1cccc2ncoc12
InChIInChI=1S/C7H5NO4S.C3H7NO/c9-13(10,11)6-3-1-2-5-7(6)12-4-8-5;1-4(2)3-5/h1-4H,(H,9,10,11);3H,1-2H3
InChIKeyKFSIEGWNPHTNLG-UHFFFAOYSA-N
XLogP0.78
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazole-7-sulfonic acid;N,N-dimethylformamide?
The IUPAC name of 1,3-benzoxazole-7-sulfonic acid;N,N-dimethylformamide (CID 159121224) is 1,3-benzoxazole-7-sulfonic acid;N,N-dimethylformamide.
What is the SMILES notation for 1,3-benzoxazole-7-sulfonic acid;N,N-dimethylformamide?
The canonical SMILES for 1,3-benzoxazole-7-sulfonic acid;N,N-dimethylformamide is CN(C)C=O.O=S(=O)(O)c1cccc2ncoc12.
What is the InChIKey of 1,3-benzoxazole-7-sulfonic acid;N,N-dimethylformamide?
The InChIKey is KFSIEGWNPHTNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO4S.C3H7NO/c9-13(10,11)6-3-1-2-5-7(6)12-4-8-5;1-4(2)3-5/h1-4H,(H,9,10,11);3H,1-2H3.
What are the key properties of 1,3-benzoxazole-7-sulfonic acid;N,N-dimethylformamide?
1,3-benzoxazole-7-sulfonic acid;N,N-dimethylformamide has a molecular weight of 272.28 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazole-7-sulfonic acid;N,N-dimethylformamide is sourced from PubChem (CID 159121224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).