5-chloro-2-cyano-3-nitrobenzenesulfonyl chloride

C7H2Cl2N2O4S — CID 131485088

IUPAC5-chloro-2-cyano-3-nitrobenzenesulfonyl chloride
SMILESN#Cc1c([N+](=O)[O-])cc(Cl)cc1S(=O)(=O)Cl
InChIInChI=1S/C7H2Cl2N2O4S/c8-4-1-6(11(12)13)5(3-10)7(2-4)16(9,14)15/h1-2H
InChIKeyQWWDUFJDVPUCRN-UHFFFAOYSA-N
MW281.08 g/mol
LogP2.05
Rot. Bonds2

About 5-chloro-2-cyano-3-nitrobenzenesulfonyl chloride

5-chloro-2-cyano-3-nitrobenzenesulfonyl chloride (PubChem CID 131485088) has the molecular formula C7H2Cl2N2O4S and a molecular weight of 281.08 g/mol. Its IUPAC name is 5-chloro-2-cyano-3-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name5-chloro-2-cyano-3-nitrobenzenesulfonyl chloride
PubChem CID131485088
Molecular FormulaC7H2Cl2N2O4S
Molecular Weight281.08 g/mol
Exact Mass279.91
IUPAC Name5-chloro-2-cyano-3-nitrobenzenesulfonyl chloride
SMILESN#Cc1c([N+](=O)[O-])cc(Cl)cc1S(=O)(=O)Cl
InChIInChI=1S/C7H2Cl2N2O4S/c8-4-1-6(11(12)13)5(3-10)7(2-4)16(9,14)15/h1-2H
InChIKeyQWWDUFJDVPUCRN-UHFFFAOYSA-N
XLogP2.05
TPSA101.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.08
LogP ≤ 52.05
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'}

Analyze 5-chloro-2-cyano-3-nitrobenzenesulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-4-cyano-5-nitrobenzenesulfonyl chloride
CID 131488589
2-chloro-5-cyano-4-nitrobenzenesulfonyl chloride
CID 131488602
4-bromo-5-cyano-2-nitrobenzenesulfonyl chloride
CID 118811260
5-chloro-2-cyano-3-ethylbenzenesulfonyl chloride
CID 131607001
4-cyano-5-methyl-2-nitrobenzenesulfonyl chloride
CID 118799381
6-chloro-2-cyano-3-nitrobenzenesulfonyl chloride
CID 131489420
5-chloro-2-ethoxy-3-nitrobenzenesulfonyl chloride
CID 172969753
2,6-dichloro-3,5-dinitrobenzonitrile
CID 154236492
2-cyano-6-fluoro-3-nitrobenzenesulfonyl chloride
CID 131521575
4-chloro-2,6-dinitrophenolate
CID 36690453
4-cyano-2-ethyl-5-nitrobenzenesulfonyl chloride
CID 118822210
methyl 2-(5-chloro-2-cyano-3-nitrophenyl)acetate
CID 171029961

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-cyano-3-nitrobenzenesulfonyl chloride?
The IUPAC name of 5-chloro-2-cyano-3-nitrobenzenesulfonyl chloride (CID 131485088) is 5-chloro-2-cyano-3-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 5-chloro-2-cyano-3-nitrobenzenesulfonyl chloride?
The canonical SMILES for 5-chloro-2-cyano-3-nitrobenzenesulfonyl chloride is N#Cc1c([N+](=O)[O-])cc(Cl)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-chloro-2-cyano-3-nitrobenzenesulfonyl chloride?
The InChIKey is QWWDUFJDVPUCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2Cl2N2O4S/c8-4-1-6(11(12)13)5(3-10)7(2-4)16(9,14)15/h1-2H.
What are the key properties of 5-chloro-2-cyano-3-nitrobenzenesulfonyl chloride?
5-chloro-2-cyano-3-nitrobenzenesulfonyl chloride has a molecular weight of 281.08 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-cyano-3-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 131485088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).