5,7-dichloro-2-methyl-1,3-benzoxazole;ethyl hydrogen sulfate

C10H11Cl2NO5S — CID 88803345

IUPAC5,7-dichloro-2-methyl-1,3-benzoxazole;ethyl hydrogen sulfate
SMILESCCOS(=O)(=O)O.Cc1nc2cc(Cl)cc(Cl)c2o1
InChIInChI=1S/C8H5Cl2NO.C2H6O4S/c1-4-11-7-3-5(9)2-6(10)8(7)12-4;1-2-6-7(3,4)5/h2-3H,1H3;2H2,1H3,(H,3,4,5)
InChIKeyUVQBRMPFBVTBPP-UHFFFAOYSA-N
MW328.17 g/mol
LogP3.27
Rot. Bonds2

About 5,7-dichloro-2-methyl-1,3-benzoxazole;ethyl hydrogen sulfate

5,7-dichloro-2-methyl-1,3-benzoxazole;ethyl hydrogen sulfate (PubChem CID 88803345) has the molecular formula C10H11Cl2NO5S and a molecular weight of 328.17 g/mol. Its IUPAC name is 5,7-dichloro-2-methyl-1,3-benzoxazole;ethyl hydrogen sulfate.

Molecular Properties

Compound Name5,7-dichloro-2-methyl-1,3-benzoxazole;ethyl hydrogen sulfate
PubChem CID88803345
Molecular FormulaC10H11Cl2NO5S
Molecular Weight328.17 g/mol
Exact Mass326.97
IUPAC Name5,7-dichloro-2-methyl-1,3-benzoxazole;ethyl hydrogen sulfate
SMILESCCOS(=O)(=O)O.Cc1nc2cc(Cl)cc(Cl)c2o1
InChIInChI=1S/C8H5Cl2NO.C2H6O4S/c1-4-11-7-3-5(9)2-6(10)8(7)12-4;1-2-6-7(3,4)5/h2-3H,1H3;2H2,1H3,(H,3,4,5)
InChIKeyUVQBRMPFBVTBPP-UHFFFAOYSA-N
XLogP3.27
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 53.27
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 5,7-dichloro-2-methyl-1,3-benzoxazole;ethyl hydrogen sulfate?
The IUPAC name of 5,7-dichloro-2-methyl-1,3-benzoxazole;ethyl hydrogen sulfate (CID 88803345) is 5,7-dichloro-2-methyl-1,3-benzoxazole;ethyl hydrogen sulfate.
What is the SMILES notation for 5,7-dichloro-2-methyl-1,3-benzoxazole;ethyl hydrogen sulfate?
The canonical SMILES for 5,7-dichloro-2-methyl-1,3-benzoxazole;ethyl hydrogen sulfate is CCOS(=O)(=O)O.Cc1nc2cc(Cl)cc(Cl)c2o1.
What is the InChIKey of 5,7-dichloro-2-methyl-1,3-benzoxazole;ethyl hydrogen sulfate?
The InChIKey is UVQBRMPFBVTBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2NO.C2H6O4S/c1-4-11-7-3-5(9)2-6(10)8(7)12-4;1-2-6-7(3,4)5/h2-3H,1H3;2H2,1H3,(H,3,4,5).
What are the key properties of 5,7-dichloro-2-methyl-1,3-benzoxazole;ethyl hydrogen sulfate?
5,7-dichloro-2-methyl-1,3-benzoxazole;ethyl hydrogen sulfate has a molecular weight of 328.17 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-2-methyl-1,3-benzoxazole;ethyl hydrogen sulfate is sourced from PubChem (CID 88803345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).