4-(bromomethyl)-2-cyano-6-ethylbenzenesulfonyl chloride

C10H9BrClNO2S — CID 131437687

IUPAC4-(bromomethyl)-2-cyano-6-ethylbenzenesulfonyl chloride
SMILESCCc1cc(CBr)cc(C#N)c1S(=O)(=O)Cl
InChIInChI=1S/C10H9BrClNO2S/c1-2-8-3-7(5-11)4-9(6-13)10(8)16(12,14)15/h3-4H,2,5H2,1H3
InChIKeyAZWLIBRGUBKOQR-UHFFFAOYSA-N
MW322.61 g/mol
LogP2.94
Rot. Bonds3

About 4-(bromomethyl)-2-cyano-6-ethylbenzenesulfonyl chloride

4-(bromomethyl)-2-cyano-6-ethylbenzenesulfonyl chloride (PubChem CID 131437687) has the molecular formula C10H9BrClNO2S and a molecular weight of 322.61 g/mol. Its IUPAC name is 4-(bromomethyl)-2-cyano-6-ethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(bromomethyl)-2-cyano-6-ethylbenzenesulfonyl chloride
PubChem CID131437687
Molecular FormulaC10H9BrClNO2S
Molecular Weight322.61 g/mol
Exact Mass320.92
IUPAC Name4-(bromomethyl)-2-cyano-6-ethylbenzenesulfonyl chloride
SMILESCCc1cc(CBr)cc(C#N)c1S(=O)(=O)Cl
InChIInChI=1S/C10H9BrClNO2S/c1-2-8-3-7(5-11)4-9(6-13)10(8)16(12,14)15/h3-4H,2,5H2,1H3
InChIKeyAZWLIBRGUBKOQR-UHFFFAOYSA-N
XLogP2.94
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.61
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-6-cyano-4-ethylbenzenesulfonyl chloride
CID 131604259
2-cyano-6-ethyl-4-formylbenzenesulfonyl chloride
CID 131610546
2-cyano-4-ethyl-6-methylbenzenesulfonyl chloride
CID 131405476
2-cyano-4-ethyl-6-formylbenzenesulfonyl chloride
CID 131610538
2-bromo-4-cyano-6-ethylbenzenesulfonyl chloride
CID 131404058
ethyl 4-(bromomethyl)-2-cyano-6-ethylbenzoate
CID 134650671
3-cyano-6-ethyl-2-iodobenzenesulfonyl chloride
CID 131599099
2-(chloromethyl)-6-cyano-3-ethylbenzenesulfonyl chloride
CID 131604242
2-[4-(bromomethyl)-3-cyano-5-ethylphenyl]acetic acid
CID 131262377
6-(aminomethyl)-3-cyano-2-ethylbenzenesulfonyl chloride
CID 131291139
4-(aminomethyl)-2-cyano-6-(difluoromethyl)benzenesulfonyl chloride
CID 118817447
2-(aminomethyl)-6-cyano-4-nitrobenzenesulfonyl chloride
CID 131301436

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-cyano-6-ethylbenzenesulfonyl chloride?
The IUPAC name of 4-(bromomethyl)-2-cyano-6-ethylbenzenesulfonyl chloride (CID 131437687) is 4-(bromomethyl)-2-cyano-6-ethylbenzenesulfonyl chloride.
What is the SMILES notation for 4-(bromomethyl)-2-cyano-6-ethylbenzenesulfonyl chloride?
The canonical SMILES for 4-(bromomethyl)-2-cyano-6-ethylbenzenesulfonyl chloride is CCc1cc(CBr)cc(C#N)c1S(=O)(=O)Cl.
What is the InChIKey of 4-(bromomethyl)-2-cyano-6-ethylbenzenesulfonyl chloride?
The InChIKey is AZWLIBRGUBKOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClNO2S/c1-2-8-3-7(5-11)4-9(6-13)10(8)16(12,14)15/h3-4H,2,5H2,1H3.
What are the key properties of 4-(bromomethyl)-2-cyano-6-ethylbenzenesulfonyl chloride?
4-(bromomethyl)-2-cyano-6-ethylbenzenesulfonyl chloride has a molecular weight of 322.61 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-cyano-6-ethylbenzenesulfonyl chloride is sourced from PubChem (CID 131437687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).