2-cyano-6-methyl-4-nitrobenzenesulfonyl chloride

C8H5ClN2O4S — CID 131531177

IUPAC2-cyano-6-methyl-4-nitrobenzenesulfonyl chloride
SMILESCc1cc([N+](=O)[O-])cc(C#N)c1S(=O)(=O)Cl
InChIInChI=1S/C8H5ClN2O4S/c1-5-2-7(11(12)13)3-6(4-10)8(5)16(9,14)15/h2-3H,1H3
InChIKeyUSDRXWPXTUHDDL-UHFFFAOYSA-N
MW260.66 g/mol
LogP1.70
Rot. Bonds2

About 2-cyano-6-methyl-4-nitrobenzenesulfonyl chloride

2-cyano-6-methyl-4-nitrobenzenesulfonyl chloride (PubChem CID 131531177) has the molecular formula C8H5ClN2O4S and a molecular weight of 260.66 g/mol. Its IUPAC name is 2-cyano-6-methyl-4-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-cyano-6-methyl-4-nitrobenzenesulfonyl chloride
PubChem CID131531177
Molecular FormulaC8H5ClN2O4S
Molecular Weight260.66 g/mol
Exact Mass259.97
IUPAC Name2-cyano-6-methyl-4-nitrobenzenesulfonyl chloride
SMILESCc1cc([N+](=O)[O-])cc(C#N)c1S(=O)(=O)Cl
InChIInChI=1S/C8H5ClN2O4S/c1-5-2-7(11(12)13)3-6(4-10)8(5)16(9,14)15/h2-3H,1H3
InChIKeyUSDRXWPXTUHDDL-UHFFFAOYSA-N
XLogP1.70
TPSA101.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.66
LogP ≤ 51.70
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

2-(aminomethyl)-6-cyano-4-nitrobenzenesulfonyl chloride
CID 131301436
2-bromo-6-methyl-4-nitrobenzenesulfonyl chloride
CID 131469701
2-hydroxy-3-methyl-5-nitrobenzonitrile
CID 21255657
2-cyano-4-ethyl-6-methylbenzenesulfonyl chloride
CID 131405476
3-cyano-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 131521565
2-(cyanomethyl)-3-methyl-5-nitrobenzonitrile
CID 171031488
3-cyano-2-(hydroxymethyl)-5-nitrobenzenesulfonyl chloride
CID 131328876
4-cyano-5-methyl-2-nitrobenzenesulfonyl chloride
CID 118799381
2-methyl-3,5-dinitrobenzonitrile
CID 23009745
2,6-dimethyl-4-nitrobenzenesulfonohydrazide
CID 70663598
2-methyl-5-nitrobenzenesulfonyl chloride
CID 8457
2-cyano-6-hydroxy-4-methylbenzenesulfonyl chloride
CID 130970166

Frequently Asked Questions

What is the IUPAC name of 2-cyano-6-methyl-4-nitrobenzenesulfonyl chloride?
The IUPAC name of 2-cyano-6-methyl-4-nitrobenzenesulfonyl chloride (CID 131531177) is 2-cyano-6-methyl-4-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 2-cyano-6-methyl-4-nitrobenzenesulfonyl chloride?
The canonical SMILES for 2-cyano-6-methyl-4-nitrobenzenesulfonyl chloride is Cc1cc([N+](=O)[O-])cc(C#N)c1S(=O)(=O)Cl.
What is the InChIKey of 2-cyano-6-methyl-4-nitrobenzenesulfonyl chloride?
The InChIKey is USDRXWPXTUHDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O4S/c1-5-2-7(11(12)13)3-6(4-10)8(5)16(9,14)15/h2-3H,1H3.
What are the key properties of 2-cyano-6-methyl-4-nitrobenzenesulfonyl chloride?
2-cyano-6-methyl-4-nitrobenzenesulfonyl chloride has a molecular weight of 260.66 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-6-methyl-4-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 131531177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).