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

C10H9BrClNO2S — CID 131466813

IUPAC3-(bromomethyl)-2-cyano-4-ethylbenzenesulfonyl chloride
SMILESCCc1ccc(S(=O)(=O)Cl)c(C#N)c1CBr
InChIInChI=1S/C10H9BrClNO2S/c1-2-7-3-4-10(16(12,14)15)9(6-13)8(7)5-11/h3-4H,2,5H2,1H3
InChIKeyPETMMSRBTGJPRR-UHFFFAOYSA-N
MW322.61 g/mol
LogP2.94
Rot. Bonds3

About 3-(bromomethyl)-2-cyano-4-ethylbenzenesulfonyl chloride

3-(bromomethyl)-2-cyano-4-ethylbenzenesulfonyl chloride (PubChem CID 131466813) has the molecular formula C10H9BrClNO2S and a molecular weight of 322.61 g/mol. Its IUPAC name is 3-(bromomethyl)-2-cyano-4-ethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-(bromomethyl)-2-cyano-4-ethylbenzenesulfonyl chloride
PubChem CID131466813
Molecular FormulaC10H9BrClNO2S
Molecular Weight322.61 g/mol
Exact Mass320.92
IUPAC Name3-(bromomethyl)-2-cyano-4-ethylbenzenesulfonyl chloride
SMILESCCc1ccc(S(=O)(=O)Cl)c(C#N)c1CBr
InChIInChI=1S/C10H9BrClNO2S/c1-2-7-3-4-10(16(12,14)15)9(6-13)8(7)5-11/h3-4H,2,5H2,1H3
InChIKeyPETMMSRBTGJPRR-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-cyano-4-ethyl-3-hydroxybenzenesulfonyl chloride
CID 131619507
2-bromo-4-(bromomethyl)-3-cyanobenzenesulfonyl chloride
CID 131530939
3-cyano-2-(difluoromethoxy)-4-ethylbenzenesulfonyl chloride
CID 131302281
2-chloro-4-(chloromethyl)-3-cyanobenzenesulfonyl chloride
CID 131523717
2-cyano-3-ethyl-6-methylbenzenesulfonyl chloride
CID 131371747
5-chloro-2-cyano-3-ethylbenzenesulfonyl chloride
CID 131607001
4-bromo-2-cyano-3-iodobenzenesulfonyl chloride
CID 118817297
4-bromo-2-cyano-3-methoxybenzenesulfonyl chloride
CID 131404648
4-cyano-2-ethyl-3-iodobenzenesulfonyl chloride
CID 131601699
2-(bromomethyl)-5-cyano-3-sulfanylbenzenesulfonyl chloride
CID 131624204
4-cyano-3-ethyl-2-hydroxybenzenesulfonyl chloride
CID 118822348
2-cyano-3-ethyl-6-formylbenzenesulfonyl chloride
CID 131610534

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-2-cyano-4-ethylbenzenesulfonyl chloride?
The IUPAC name of 3-(bromomethyl)-2-cyano-4-ethylbenzenesulfonyl chloride (CID 131466813) is 3-(bromomethyl)-2-cyano-4-ethylbenzenesulfonyl chloride.
What is the SMILES notation for 3-(bromomethyl)-2-cyano-4-ethylbenzenesulfonyl chloride?
The canonical SMILES for 3-(bromomethyl)-2-cyano-4-ethylbenzenesulfonyl chloride is CCc1ccc(S(=O)(=O)Cl)c(C#N)c1CBr.
What is the InChIKey of 3-(bromomethyl)-2-cyano-4-ethylbenzenesulfonyl chloride?
The InChIKey is PETMMSRBTGJPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClNO2S/c1-2-7-3-4-10(16(12,14)15)9(6-13)8(7)5-11/h3-4H,2,5H2,1H3.
What are the key properties of 3-(bromomethyl)-2-cyano-4-ethylbenzenesulfonyl chloride?
3-(bromomethyl)-2-cyano-4-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 3-(bromomethyl)-2-cyano-4-ethylbenzenesulfonyl chloride is sourced from PubChem (CID 131466813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).