[5-(4-nitrophenyl)-1,2-oxazol-3-yl]methanesulfonyl chloride

C10H7ClN2O5S — CID 165472182

IUPAC[5-(4-nitrophenyl)-1,2-oxazol-3-yl]methanesulfonyl chloride
SMILESO=[N+]([O-])c1ccc(-c2cc(CS(=O)(=O)Cl)no2)cc1
InChIInChI=1S/C10H7ClN2O5S/c11-19(16,17)6-8-5-10(18-12-8)7-1-3-9(4-2-7)13(14)15/h1-5H,6H2
InChIKeyBQRKGOXEMCWYIR-UHFFFAOYSA-N
MW302.69 g/mol
LogP2.32
Rot. Bonds4

About [5-(4-nitrophenyl)-1,2-oxazol-3-yl]methanesulfonyl chloride

[5-(4-nitrophenyl)-1,2-oxazol-3-yl]methanesulfonyl chloride (PubChem CID 165472182) has the molecular formula C10H7ClN2O5S and a molecular weight of 302.69 g/mol. Its IUPAC name is [5-(4-nitrophenyl)-1,2-oxazol-3-yl]methanesulfonyl chloride.

Molecular Properties

Compound Name[5-(4-nitrophenyl)-1,2-oxazol-3-yl]methanesulfonyl chloride
PubChem CID165472182
Molecular FormulaC10H7ClN2O5S
Molecular Weight302.69 g/mol
Exact Mass301.98
IUPAC Name[5-(4-nitrophenyl)-1,2-oxazol-3-yl]methanesulfonyl chloride
SMILESO=[N+]([O-])c1ccc(-c2cc(CS(=O)(=O)Cl)no2)cc1
InChIInChI=1S/C10H7ClN2O5S/c11-19(16,17)6-8-5-10(18-12-8)7-1-3-9(4-2-7)13(14)15/h1-5H,6H2
InChIKeyBQRKGOXEMCWYIR-UHFFFAOYSA-N
XLogP2.32
TPSA103.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.69
LogP ≤ 52.32
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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Related Compounds

[5-(4-propylphenyl)-1,2-oxazol-3-yl]methanesulfonyl chloride
CID 165472179
N-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-4-nitrobenzamide
CID 16866764
3-(4-chlorophenyl)-5-(4-nitrophenyl)-1,2-oxazole
CID 165349290
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2-oxazole
CID 139215074
[5-(1-ethylpyrazol-4-yl)-1,2-oxazol-3-yl]methanesulfonyl chloride
CID 165479252
[5-(1-cyclobutylpyrazol-4-yl)-1,2-oxazol-3-yl]methanesulfonyl chloride
CID 165479922
[5-(4-methyl-3-nitrophenyl)-1,2-oxazol-3-yl]methanol
CID 79017270
5-(furan-2-yl)-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-1,2-oxazole
CID 39975470
(2,4-dinitrophenyl)methanesulfonyl chloride
CID 18411991
5-chloro-3-(4-nitrophenyl)-1,2-oxazole
CID 15258968
(5-phenyl-1,2-oxazol-3-yl)methyl 2-amino-5-nitrobenzoate
CID 24527354
5-(3-fluorophenyl)-3-(4-nitrophenyl)-1,2-oxazole
CID 142469500

Frequently Asked Questions

What is the IUPAC name of [5-(4-nitrophenyl)-1,2-oxazol-3-yl]methanesulfonyl chloride?
The IUPAC name of [5-(4-nitrophenyl)-1,2-oxazol-3-yl]methanesulfonyl chloride (CID 165472182) is [5-(4-nitrophenyl)-1,2-oxazol-3-yl]methanesulfonyl chloride.
What is the SMILES notation for [5-(4-nitrophenyl)-1,2-oxazol-3-yl]methanesulfonyl chloride?
The canonical SMILES for [5-(4-nitrophenyl)-1,2-oxazol-3-yl]methanesulfonyl chloride is O=[N+]([O-])c1ccc(-c2cc(CS(=O)(=O)Cl)no2)cc1.
What is the InChIKey of [5-(4-nitrophenyl)-1,2-oxazol-3-yl]methanesulfonyl chloride?
The InChIKey is BQRKGOXEMCWYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O5S/c11-19(16,17)6-8-5-10(18-12-8)7-1-3-9(4-2-7)13(14)15/h1-5H,6H2.
What are the key properties of [5-(4-nitrophenyl)-1,2-oxazol-3-yl]methanesulfonyl chloride?
[5-(4-nitrophenyl)-1,2-oxazol-3-yl]methanesulfonyl chloride has a molecular weight of 302.69 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-nitrophenyl)-1,2-oxazol-3-yl]methanesulfonyl chloride is sourced from PubChem (CID 165472182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).