2-(bromomethyl)-5-cyano-3-sulfanylbenzenesulfonyl chloride

C8H5BrClNO2S2 — CID 131624204

IUPAC2-(bromomethyl)-5-cyano-3-sulfanylbenzenesulfonyl chloride
SMILESN#Cc1cc(S)c(CBr)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C8H5BrClNO2S2/c9-3-6-7(14)1-5(4-11)2-8(6)15(10,12)13/h1-2,14H,3H2
InChIKeyWGZSCSHUOJVFFF-UHFFFAOYSA-N
MW326.62 g/mol
LogP2.67
Rot. Bonds2

About 2-(bromomethyl)-5-cyano-3-sulfanylbenzenesulfonyl chloride

2-(bromomethyl)-5-cyano-3-sulfanylbenzenesulfonyl chloride (PubChem CID 131624204) has the molecular formula C8H5BrClNO2S2 and a molecular weight of 326.62 g/mol. Its IUPAC name is 2-(bromomethyl)-5-cyano-3-sulfanylbenzenesulfonyl chloride.

Molecular Properties

Compound Name2-(bromomethyl)-5-cyano-3-sulfanylbenzenesulfonyl chloride
PubChem CID131624204
Molecular FormulaC8H5BrClNO2S2
Molecular Weight326.62 g/mol
Exact Mass324.86
IUPAC Name2-(bromomethyl)-5-cyano-3-sulfanylbenzenesulfonyl chloride
SMILESN#Cc1cc(S)c(CBr)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C8H5BrClNO2S2/c9-3-6-7(14)1-5(4-11)2-8(6)15(10,12)13/h1-2,14H,3H2
InChIKeyWGZSCSHUOJVFFF-UHFFFAOYSA-N
XLogP2.67
TPSA57.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.62
LogP ≤ 52.67
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

3-chloro-5-cyano-2-sulfanylbenzenesulfonyl chloride
CID 131073149
2-[2-(bromomethyl)-4-cyano-6-sulfanylphenyl]acetic acid
CID 134640261
3-(bromomethyl)-2-cyano-4-ethylbenzenesulfonyl chloride
CID 131466813
2-cyano-4-ethyl-5-sulfanylbenzenesulfonyl chloride
CID 131489136
5-(chloromethyl)-2-cyano-4-sulfanylbenzenesulfonyl chloride
CID 131416293
5-cyano-3-ethyl-2-hydroxybenzenesulfonyl chloride
CID 131631570
3-bromo-4-(bromomethyl)-5-cyanobenzenesulfonyl chloride
CID 131390110
2-chloro-5-cyano-3-fluorobenzenesulfonyl chloride
CID 130882205
2,4-dicyanobenzenesulfonyl chloride
CID 19612240
5-cyano-3-iodo-2-methylbenzenesulfonyl chloride
CID 130836807
4-(bromomethyl)-3,5-dimethylbenzonitrile
CID 22616109
5-cyano-2-ethoxy-3-nitrobenzenesulfonyl chloride
CID 172969761

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-5-cyano-3-sulfanylbenzenesulfonyl chloride?
The IUPAC name of 2-(bromomethyl)-5-cyano-3-sulfanylbenzenesulfonyl chloride (CID 131624204) is 2-(bromomethyl)-5-cyano-3-sulfanylbenzenesulfonyl chloride.
What is the SMILES notation for 2-(bromomethyl)-5-cyano-3-sulfanylbenzenesulfonyl chloride?
The canonical SMILES for 2-(bromomethyl)-5-cyano-3-sulfanylbenzenesulfonyl chloride is N#Cc1cc(S)c(CBr)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 2-(bromomethyl)-5-cyano-3-sulfanylbenzenesulfonyl chloride?
The InChIKey is WGZSCSHUOJVFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClNO2S2/c9-3-6-7(14)1-5(4-11)2-8(6)15(10,12)13/h1-2,14H,3H2.
What are the key properties of 2-(bromomethyl)-5-cyano-3-sulfanylbenzenesulfonyl chloride?
2-(bromomethyl)-5-cyano-3-sulfanylbenzenesulfonyl chloride has a molecular weight of 326.62 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-5-cyano-3-sulfanylbenzenesulfonyl chloride is sourced from PubChem (CID 131624204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).