3-chloro-5-cyano-2-sulfanylbenzenesulfonyl chloride

C7H3Cl2NO2S2 — CID 131073149

IUPAC3-chloro-5-cyano-2-sulfanylbenzenesulfonyl chloride
SMILESN#Cc1cc(Cl)c(S)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C7H3Cl2NO2S2/c8-5-1-4(3-10)2-6(7(5)13)14(9,11)12/h1-2,13H
InChIKeyIWELOTQIOTVKCX-UHFFFAOYSA-N
MW268.15 g/mol
LogP2.43
Rot. Bonds1

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

3-chloro-5-cyano-2-sulfanylbenzenesulfonyl chloride (PubChem CID 131073149) has the molecular formula C7H3Cl2NO2S2 and a molecular weight of 268.15 g/mol. Its IUPAC name is 3-chloro-5-cyano-2-sulfanylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-chloro-5-cyano-2-sulfanylbenzenesulfonyl chloride
PubChem CID131073149
Molecular FormulaC7H3Cl2NO2S2
Molecular Weight268.15 g/mol
Exact Mass266.90
IUPAC Name3-chloro-5-cyano-2-sulfanylbenzenesulfonyl chloride
SMILESN#Cc1cc(Cl)c(S)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C7H3Cl2NO2S2/c8-5-1-4(3-10)2-6(7(5)13)14(9,11)12/h1-2,13H
InChIKeyIWELOTQIOTVKCX-UHFFFAOYSA-N
XLogP2.43
TPSA57.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-4-sulfanylbenzonitrile
CID 177238776
2-chloro-5-cyano-3-fluorobenzenesulfonyl chloride
CID 130882205
2-(bromomethyl)-5-cyano-3-sulfanylbenzenesulfonyl chloride
CID 131624204
2-chloro-4-cyano-6-fluorobenzenesulfonyl chloride
CID 130996596
5-cyano-3-iodo-2-methylbenzenesulfonyl chloride
CID 130836807
5-cyano-3-ethyl-2-hydroxybenzenesulfonyl chloride
CID 131631570
2,5-dichloro-4-cyanobenzenesulfonyl chloride
CID 131168951
2,4-dicyanobenzenesulfonyl chloride
CID 19612240
5-cyano-2-(2,5-dichlorophenoxy)benzenesulfonyl chloride
CID 59548939
2-chloro-5-cyano-4-methylbenzenesulfonyl chloride
CID 130960866
N-(2-aminoethyl)-2-chloro-5-cyanobenzenesulfonamide
CID 80704011
3,4-dibromo-5-chlorobenzonitrile
CID 169336449

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-cyano-2-sulfanylbenzenesulfonyl chloride?
The IUPAC name of 3-chloro-5-cyano-2-sulfanylbenzenesulfonyl chloride (CID 131073149) is 3-chloro-5-cyano-2-sulfanylbenzenesulfonyl chloride.
What is the SMILES notation for 3-chloro-5-cyano-2-sulfanylbenzenesulfonyl chloride?
The canonical SMILES for 3-chloro-5-cyano-2-sulfanylbenzenesulfonyl chloride is N#Cc1cc(Cl)c(S)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-chloro-5-cyano-2-sulfanylbenzenesulfonyl chloride?
The InChIKey is IWELOTQIOTVKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl2NO2S2/c8-5-1-4(3-10)2-6(7(5)13)14(9,11)12/h1-2,13H.
What are the key properties of 3-chloro-5-cyano-2-sulfanylbenzenesulfonyl chloride?
3-chloro-5-cyano-2-sulfanylbenzenesulfonyl chloride has a molecular weight of 268.15 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-cyano-2-sulfanylbenzenesulfonyl chloride is sourced from PubChem (CID 131073149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).