3-(4-nitrophenyl)-1,2-oxazole-5-sulfonyl chloride

C9H5ClN2O5S — CID 122163577

IUPAC3-(4-nitrophenyl)-1,2-oxazole-5-sulfonyl chloride
SMILESO=[N+]([O-])c1ccc(-c2cc(S(=O)(=O)Cl)on2)cc1
InChIInChI=1S/C9H5ClN2O5S/c10-18(15,16)9-5-8(11-17-9)6-1-3-7(4-2-6)12(13)14/h1-5H
InChIKeyBTNNGVAJVKAKAP-UHFFFAOYSA-N
MW288.67 g/mol
LogP2.18
Rot. Bonds3

About 3-(4-nitrophenyl)-1,2-oxazole-5-sulfonyl chloride

3-(4-nitrophenyl)-1,2-oxazole-5-sulfonyl chloride (PubChem CID 122163577) has the molecular formula C9H5ClN2O5S and a molecular weight of 288.67 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-1,2-oxazole-5-sulfonyl chloride.

Molecular Properties

Compound Name3-(4-nitrophenyl)-1,2-oxazole-5-sulfonyl chloride
PubChem CID122163577
Molecular FormulaC9H5ClN2O5S
Molecular Weight288.67 g/mol
Exact Mass287.96
IUPAC Name3-(4-nitrophenyl)-1,2-oxazole-5-sulfonyl chloride
SMILESO=[N+]([O-])c1ccc(-c2cc(S(=O)(=O)Cl)on2)cc1
InChIInChI=1S/C9H5ClN2O5S/c10-18(15,16)9-5-8(11-17-9)6-1-3-7(4-2-6)12(13)14/h1-5H
InChIKeyBTNNGVAJVKAKAP-UHFFFAOYSA-N
XLogP2.18
TPSA103.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.67
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-1,2-oxazole-5-sulfonyl chloride?
The IUPAC name of 3-(4-nitrophenyl)-1,2-oxazole-5-sulfonyl chloride (CID 122163577) is 3-(4-nitrophenyl)-1,2-oxazole-5-sulfonyl chloride.
What is the SMILES notation for 3-(4-nitrophenyl)-1,2-oxazole-5-sulfonyl chloride?
The canonical SMILES for 3-(4-nitrophenyl)-1,2-oxazole-5-sulfonyl chloride is O=[N+]([O-])c1ccc(-c2cc(S(=O)(=O)Cl)on2)cc1.
What is the InChIKey of 3-(4-nitrophenyl)-1,2-oxazole-5-sulfonyl chloride?
The InChIKey is BTNNGVAJVKAKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O5S/c10-18(15,16)9-5-8(11-17-9)6-1-3-7(4-2-6)12(13)14/h1-5H.
What are the key properties of 3-(4-nitrophenyl)-1,2-oxazole-5-sulfonyl chloride?
3-(4-nitrophenyl)-1,2-oxazole-5-sulfonyl chloride has a molecular weight of 288.67 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-1,2-oxazole-5-sulfonyl chloride is sourced from PubChem (CID 122163577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).