5-(chloromethyl)-2-cyano-4-sulfanylbenzenesulfonyl chloride

C8H5Cl2NO2S2 — CID 131416293

IUPAC5-(chloromethyl)-2-cyano-4-sulfanylbenzenesulfonyl chloride
SMILESN#Cc1cc(S)c(CCl)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H5Cl2NO2S2/c9-3-5-2-8(15(10,12)13)6(4-11)1-7(5)14/h1-2,14H,3H2
InChIKeyWFWSUWYPPLBATN-UHFFFAOYSA-N
MW282.17 g/mol
LogP2.51
Rot. Bonds2

About 5-(chloromethyl)-2-cyano-4-sulfanylbenzenesulfonyl chloride

5-(chloromethyl)-2-cyano-4-sulfanylbenzenesulfonyl chloride (PubChem CID 131416293) has the molecular formula C8H5Cl2NO2S2 and a molecular weight of 282.17 g/mol. Its IUPAC name is 5-(chloromethyl)-2-cyano-4-sulfanylbenzenesulfonyl chloride.

Molecular Properties

Compound Name5-(chloromethyl)-2-cyano-4-sulfanylbenzenesulfonyl chloride
PubChem CID131416293
Molecular FormulaC8H5Cl2NO2S2
Molecular Weight282.17 g/mol
Exact Mass280.91
IUPAC Name5-(chloromethyl)-2-cyano-4-sulfanylbenzenesulfonyl chloride
SMILESN#Cc1cc(S)c(CCl)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H5Cl2NO2S2/c9-3-5-2-8(15(10,12)13)6(4-11)1-7(5)14/h1-2,14H,3H2
InChIKeyWFWSUWYPPLBATN-UHFFFAOYSA-N
XLogP2.51
TPSA57.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.17
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-4-ethyl-5-sulfanylbenzenesulfonyl chloride
CID 131489136
4-(chloromethyl)-5-cyano-2-hydroxybenzenesulfonyl chloride
CID 131532658
2,4-dicyanobenzenesulfonyl chloride
CID 19612240
4-cyano-5-ethyl-2-hydroxybenzenesulfonyl chloride
CID 131631575
5-(chloromethyl)-4-cyano-2-sulfanylbenzoic acid
CID 130868489
2-(bromomethyl)-5-cyano-3-sulfanylbenzenesulfonyl chloride
CID 131624204
4-bromo-2-cyano-5-hydroxybenzenesulfonyl chloride
CID 118845241
4-bromo-2-cyano-5-methylbenzenesulfonyl chloride
CID 118844502
2-(chloromethyl)-6-cyano-4-ethylbenzenesulfonyl chloride
CID 131604259
2-chloro-4-(chloromethyl)-3-cyanobenzenesulfonyl chloride
CID 131523717
2,5-dichloro-4-cyanobenzenesulfonyl chloride
CID 131168951
2-cyano-4-(difluoromethyl)-5-methylbenzenesulfonyl chloride
CID 131485077

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-cyano-4-sulfanylbenzenesulfonyl chloride?
The IUPAC name of 5-(chloromethyl)-2-cyano-4-sulfanylbenzenesulfonyl chloride (CID 131416293) is 5-(chloromethyl)-2-cyano-4-sulfanylbenzenesulfonyl chloride.
What is the SMILES notation for 5-(chloromethyl)-2-cyano-4-sulfanylbenzenesulfonyl chloride?
The canonical SMILES for 5-(chloromethyl)-2-cyano-4-sulfanylbenzenesulfonyl chloride is N#Cc1cc(S)c(CCl)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-(chloromethyl)-2-cyano-4-sulfanylbenzenesulfonyl chloride?
The InChIKey is WFWSUWYPPLBATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2NO2S2/c9-3-5-2-8(15(10,12)13)6(4-11)1-7(5)14/h1-2,14H,3H2.
What are the key properties of 5-(chloromethyl)-2-cyano-4-sulfanylbenzenesulfonyl chloride?
5-(chloromethyl)-2-cyano-4-sulfanylbenzenesulfonyl chloride has a molecular weight of 282.17 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-cyano-4-sulfanylbenzenesulfonyl chloride is sourced from PubChem (CID 131416293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).