4-methyl-3-nitrobenzenesulfonyl chloride

C7H6ClNO4S — CID 560638

IUPAC4-methyl-3-nitrobenzenesulfonyl chloride
SMILESCc1ccc(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C7H6ClNO4S/c1-5-2-3-6(14(8,12)13)4-7(5)9(10)11/h2-4H,1H3
InChIKeyOQFYBGANSUNUAO-UHFFFAOYSA-N
MW235.65 g/mol
LogP1.83
Rot. Bonds2

About 4-methyl-3-nitrobenzenesulfonyl chloride

4-methyl-3-nitrobenzenesulfonyl chloride (PubChem CID 560638) has the molecular formula C7H6ClNO4S and a molecular weight of 235.65 g/mol. Its IUPAC name is 4-methyl-3-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-methyl-3-nitrobenzenesulfonyl chloride
PubChem CID560638
Molecular FormulaC7H6ClNO4S
Molecular Weight235.65 g/mol
Exact Mass234.97
IUPAC Name4-methyl-3-nitrobenzenesulfonyl chloride
SMILESCc1ccc(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C7H6ClNO4S/c1-5-2-3-6(14(8,12)13)4-7(5)9(10)11/h2-4H,1H3
InChIKeyOQFYBGANSUNUAO-UHFFFAOYSA-N
XLogP1.83
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.65
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-methyl-3-nitrobenzenesulfonyl chloride?
The IUPAC name of 4-methyl-3-nitrobenzenesulfonyl chloride (CID 560638) is 4-methyl-3-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 4-methyl-3-nitrobenzenesulfonyl chloride?
The canonical SMILES for 4-methyl-3-nitrobenzenesulfonyl chloride is Cc1ccc(S(=O)(=O)Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitrobenzenesulfonyl chloride?
The InChIKey is OQFYBGANSUNUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO4S/c1-5-2-3-6(14(8,12)13)4-7(5)9(10)11/h2-4H,1H3.
What are the key properties of 4-methyl-3-nitrobenzenesulfonyl chloride?
4-methyl-3-nitrobenzenesulfonyl chloride has a molecular weight of 235.65 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 560638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).