5-acetyl-2-methyl-3-nitrobenzenesulfonyl chloride

C9H8ClNO5S — CID 43118916

IUPAC5-acetyl-2-methyl-3-nitrobenzenesulfonyl chloride
SMILESCC(=O)c1cc([N+](=O)[O-])c(C)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C9H8ClNO5S/c1-5-8(11(13)14)3-7(6(2)12)4-9(5)17(10,15)16/h3-4H,1-2H3
InChIKeyWIRSDQXWTUUHHP-UHFFFAOYSA-N
MW277.69 g/mol
LogP2.03
Rot. Bonds3

About 5-acetyl-2-methyl-3-nitrobenzenesulfonyl chloride

5-acetyl-2-methyl-3-nitrobenzenesulfonyl chloride (PubChem CID 43118916) has the molecular formula C9H8ClNO5S and a molecular weight of 277.69 g/mol. Its IUPAC name is 5-acetyl-2-methyl-3-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name5-acetyl-2-methyl-3-nitrobenzenesulfonyl chloride
PubChem CID43118916
Molecular FormulaC9H8ClNO5S
Molecular Weight277.69 g/mol
Exact Mass276.98
IUPAC Name5-acetyl-2-methyl-3-nitrobenzenesulfonyl chloride
SMILESCC(=O)c1cc([N+](=O)[O-])c(C)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C9H8ClNO5S/c1-5-8(11(13)14)3-7(6(2)12)4-9(5)17(10,15)16/h3-4H,1-2H3
InChIKeyWIRSDQXWTUUHHP-UHFFFAOYSA-N
XLogP2.03
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.69
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-acetyl-2-methyl-3-nitrobenzenesulfonamide
CID 63839838
5-(tert-butylcarbamoyl)-2-methyl-3-nitrobenzenesulfonyl chloride
CID 65370833
2-methyl-3-nitro-5-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969230
4-acetyl-2-methyl-6-nitrobenzaldehyde
CID 171013079
4-cyano-5-methyl-2-nitrobenzenesulfonyl chloride
CID 118799381
4-acetamido-6-nitrobenzene-1,3-disulfonyl chloride
CID 163601250
3-bromo-2-methyl-4-nitrobenzenesulfonyl chloride
CID 131469700
3-chloro-4-methyl-5-nitrobenzoic acid
CID 22107457
5-acetyl-3-nitro-2-phenoxybenzenesulfonamide
CID 90124633
cyclopropylmethyl 4-methyl-3-nitro-5-sulfamoylbenzoate
CID 65381431
N-cyclobutyl-4-methyl-3-nitro-5-sulfamoylbenzamide
CID 65388451
4-acetyl-2-methylbenzenesulfonyl chloride
CID 146613857

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-methyl-3-nitrobenzenesulfonyl chloride?
The IUPAC name of 5-acetyl-2-methyl-3-nitrobenzenesulfonyl chloride (CID 43118916) is 5-acetyl-2-methyl-3-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 5-acetyl-2-methyl-3-nitrobenzenesulfonyl chloride?
The canonical SMILES for 5-acetyl-2-methyl-3-nitrobenzenesulfonyl chloride is CC(=O)c1cc([N+](=O)[O-])c(C)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 5-acetyl-2-methyl-3-nitrobenzenesulfonyl chloride?
The InChIKey is WIRSDQXWTUUHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO5S/c1-5-8(11(13)14)3-7(6(2)12)4-9(5)17(10,15)16/h3-4H,1-2H3.
What are the key properties of 5-acetyl-2-methyl-3-nitrobenzenesulfonyl chloride?
5-acetyl-2-methyl-3-nitrobenzenesulfonyl chloride has a molecular weight of 277.69 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-methyl-3-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 43118916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).