3-chloro-4-cyano-5-nitrobenzenesulfonyl chloride

C7H2Cl2N2O4S — CID 131488589

IUPAC3-chloro-4-cyano-5-nitrobenzenesulfonyl chloride
SMILESN#Cc1c(Cl)cc(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C7H2Cl2N2O4S/c8-6-1-4(16(9,14)15)2-7(11(12)13)5(6)3-10/h1-2H
InChIKeyTYWOZUGZHNBVOT-UHFFFAOYSA-N
MW281.08 g/mol
LogP2.05
Rot. Bonds2

About 3-chloro-4-cyano-5-nitrobenzenesulfonyl chloride

3-chloro-4-cyano-5-nitrobenzenesulfonyl chloride (PubChem CID 131488589) has the molecular formula C7H2Cl2N2O4S and a molecular weight of 281.08 g/mol. Its IUPAC name is 3-chloro-4-cyano-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name3-chloro-4-cyano-5-nitrobenzenesulfonyl chloride
PubChem CID131488589
Molecular FormulaC7H2Cl2N2O4S
Molecular Weight281.08 g/mol
Exact Mass279.91
IUPAC Name3-chloro-4-cyano-5-nitrobenzenesulfonyl chloride
SMILESN#Cc1c(Cl)cc(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C7H2Cl2N2O4S/c8-6-1-4(16(9,14)15)2-7(11(12)13)5(6)3-10/h1-2H
InChIKeyTYWOZUGZHNBVOT-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'}

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Related Compounds

5-chloro-2-cyano-3-nitrobenzenesulfonyl chloride
CID 131485088
3-cyano-4-fluoro-5-nitrobenzenesulfonyl chloride
CID 131322149
6-chloro-2-cyano-3-nitrobenzenesulfonyl chloride
CID 131489420
2-chloro-5-cyano-4-nitrobenzenesulfonyl chloride
CID 131488602
4-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 172969609
2,6-dichloro-3,5-dinitrobenzonitrile
CID 154236492
3-chloro-5-cyano-4-methylbenzenesulfonyl chloride
CID 130778089
3,4-dibromo-5-nitrobenzenesulfonyl chloride
CID 172969305
potassium;4-chloro-3-nitrobenzenesulfonate;4-chloro-3-nitrobenzenesulfonyl chloride
CID 159793173
4-chloro-5-nitrobenzene-1,2-dicarbonitrile
CID 18931016
4-cyano-3,5-diiodobenzenesulfonyl chloride
CID 118844807
4-hydroxy-3-nitrobenzenesulfonyl chloride
CID 3670479

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 3-chloro-4-cyano-5-nitrobenzenesulfonyl chloride (CID 131488589) is 3-chloro-4-cyano-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 3-chloro-4-cyano-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 3-chloro-4-cyano-5-nitrobenzenesulfonyl chloride is N#Cc1c(Cl)cc(S(=O)(=O)Cl)cc1[N+](=O)[O-].
What is the InChIKey of 3-chloro-4-cyano-5-nitrobenzenesulfonyl chloride?
The InChIKey is TYWOZUGZHNBVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2Cl2N2O4S/c8-6-1-4(16(9,14)15)2-7(11(12)13)5(6)3-10/h1-2H.
What are the key properties of 3-chloro-4-cyano-5-nitrobenzenesulfonyl chloride?
3-chloro-4-cyano-5-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 3-chloro-4-cyano-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 131488589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).