4-cyano-2-ethyl-5-nitrobenzenesulfonyl chloride

C9H7ClN2O4S — CID 118822210

IUPAC4-cyano-2-ethyl-5-nitrobenzenesulfonyl chloride
SMILESCCc1cc(C#N)c([N+](=O)[O-])cc1S(=O)(=O)Cl
InChIInChI=1S/C9H7ClN2O4S/c1-2-6-3-7(5-11)8(12(13)14)4-9(6)17(10,15)16/h3-4H,2H2,1H3
InChIKeyRKOSZRUKGWFRDW-UHFFFAOYSA-N
MW274.69 g/mol
LogP1.96
Rot. Bonds3

About 4-cyano-2-ethyl-5-nitrobenzenesulfonyl chloride

4-cyano-2-ethyl-5-nitrobenzenesulfonyl chloride (PubChem CID 118822210) has the molecular formula C9H7ClN2O4S and a molecular weight of 274.69 g/mol. Its IUPAC name is 4-cyano-2-ethyl-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-cyano-2-ethyl-5-nitrobenzenesulfonyl chloride
PubChem CID118822210
Molecular FormulaC9H7ClN2O4S
Molecular Weight274.69 g/mol
Exact Mass273.98
IUPAC Name4-cyano-2-ethyl-5-nitrobenzenesulfonyl chloride
SMILESCCc1cc(C#N)c([N+](=O)[O-])cc1S(=O)(=O)Cl
InChIInChI=1S/C9H7ClN2O4S/c1-2-6-3-7(5-11)8(12(13)14)4-9(6)17(10,15)16/h3-4H,2H2,1H3
InChIKeyRKOSZRUKGWFRDW-UHFFFAOYSA-N
XLogP1.96
TPSA101.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.69
LogP ≤ 51.96
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

4-cyano-2-methoxy-5-nitrobenzenesulfonyl chloride
CID 131393794
2-chloro-5-cyano-4-nitrobenzenesulfonyl chloride
CID 131488602
2-ethyl-4-nitrobenzenesulfonyl chloride
CID 87194881
4-cyano-5-methyl-2-nitrobenzenesulfonyl chloride
CID 118799381
4-acetyl-5-ethyl-2-nitrobenzonitrile
CID 131596674
2-cyano-4-ethyl-5-sulfanylbenzenesulfonyl chloride
CID 131489136
5-cyano-4-(difluoromethyl)-2-ethylbenzenesulfonyl chloride
CID 131468276
4-bromo-5-cyano-2-nitrobenzenesulfonyl chloride
CID 118811260
5-cyano-2-ethoxy-3-nitrobenzenesulfonyl chloride
CID 172969761
4-cyano-5-ethyl-2-hydroxybenzenesulfonyl chloride
CID 131631575
3-cyano-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 131521565
5-chloro-2-cyano-3-nitrobenzenesulfonyl chloride
CID 131485088

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-ethyl-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 4-cyano-2-ethyl-5-nitrobenzenesulfonyl chloride (CID 118822210) is 4-cyano-2-ethyl-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 4-cyano-2-ethyl-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 4-cyano-2-ethyl-5-nitrobenzenesulfonyl chloride is CCc1cc(C#N)c([N+](=O)[O-])cc1S(=O)(=O)Cl.
What is the InChIKey of 4-cyano-2-ethyl-5-nitrobenzenesulfonyl chloride?
The InChIKey is RKOSZRUKGWFRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O4S/c1-2-6-3-7(5-11)8(12(13)14)4-9(6)17(10,15)16/h3-4H,2H2,1H3.
What are the key properties of 4-cyano-2-ethyl-5-nitrobenzenesulfonyl chloride?
4-cyano-2-ethyl-5-nitrobenzenesulfonyl chloride has a molecular weight of 274.69 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-ethyl-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 118822210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).