2-cyano-4-methyl-3-nitrobenzenesulfonyl chloride

C8H5ClN2O4S — CID 131531171

IUPAC2-cyano-4-methyl-3-nitrobenzenesulfonyl chloride
SMILESCc1ccc(S(=O)(=O)Cl)c(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C8H5ClN2O4S/c1-5-2-3-7(16(9,14)15)6(4-10)8(5)11(12)13/h2-3H,1H3
InChIKeyUIDKWHLTJVQXMN-UHFFFAOYSA-N
MW260.66 g/mol
LogP1.70
Rot. Bonds2

About 2-cyano-4-methyl-3-nitrobenzenesulfonyl chloride

2-cyano-4-methyl-3-nitrobenzenesulfonyl chloride (PubChem CID 131531171) has the molecular formula C8H5ClN2O4S and a molecular weight of 260.66 g/mol. Its IUPAC name is 2-cyano-4-methyl-3-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-cyano-4-methyl-3-nitrobenzenesulfonyl chloride
PubChem CID131531171
Molecular FormulaC8H5ClN2O4S
Molecular Weight260.66 g/mol
Exact Mass259.97
IUPAC Name2-cyano-4-methyl-3-nitrobenzenesulfonyl chloride
SMILESCc1ccc(S(=O)(=O)Cl)c(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C8H5ClN2O4S/c1-5-2-3-7(16(9,14)15)6(4-10)8(5)11(12)13/h2-3H,1H3
InChIKeyUIDKWHLTJVQXMN-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-cyano-3-nitro-4-(trifluoromethyl)benzenesulfonyl chloride
CID 172969060
2-cyano-4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 172969069
2-chloro-4-methyl-3-nitrobenzenesulfonyl chloride
CID 13307118
4-(aminomethyl)-3-cyano-2-nitrobenzenesulfonyl chloride
CID 118828721
3-methyl-2-nitro-6-(trifluoromethyl)benzonitrile
CID 174554770
2-bromo-4-cyano-3-nitrobenzenesulfonyl chloride
CID 131623946
2-methyl-5-nitrobenzenesulfonyl chloride
CID 8457
4-cyano-5-methyl-2-nitrobenzenesulfonyl chloride
CID 118799381
3-cyano-2-(hydroxymethyl)-4-methylbenzenesulfonyl chloride
CID 131570108
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
2,4-dimethyl-3-nitrobenzenesulfonamide
CID 118990328
3-cyano-5-hydroxy-2-nitrobenzenesulfonyl chloride
CID 131319374

Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-methyl-3-nitrobenzenesulfonyl chloride?
The IUPAC name of 2-cyano-4-methyl-3-nitrobenzenesulfonyl chloride (CID 131531171) is 2-cyano-4-methyl-3-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 2-cyano-4-methyl-3-nitrobenzenesulfonyl chloride?
The canonical SMILES for 2-cyano-4-methyl-3-nitrobenzenesulfonyl chloride is Cc1ccc(S(=O)(=O)Cl)c(C#N)c1[N+](=O)[O-].
What is the InChIKey of 2-cyano-4-methyl-3-nitrobenzenesulfonyl chloride?
The InChIKey is UIDKWHLTJVQXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O4S/c1-5-2-3-7(16(9,14)15)6(4-10)8(5)11(12)13/h2-3H,1H3.
What are the key properties of 2-cyano-4-methyl-3-nitrobenzenesulfonyl chloride?
2-cyano-4-methyl-3-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-4-methyl-3-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 131531171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).