2-bromoethyl 4-chlorobenzenesulfonate

C8H8BrClO3S — CID 23272216

IUPAC2-bromoethyl 4-chlorobenzenesulfonate
SMILESO=S(=O)(OCCBr)c1ccc(Cl)cc1
InChIInChI=1S/C8H8BrClO3S/c9-5-6-13-14(11,12)8-3-1-7(10)2-4-8/h1-4H,5-6H2
InChIKeyCNJXXHZKZHSVPL-UHFFFAOYSA-N
MW299.57 g/mol
LogP2.44
Rot. Bonds4

About 2-bromoethyl 4-chlorobenzenesulfonate

2-bromoethyl 4-chlorobenzenesulfonate (PubChem CID 23272216) has the molecular formula C8H8BrClO3S and a molecular weight of 299.57 g/mol. Its IUPAC name is 2-bromoethyl 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name2-bromoethyl 4-chlorobenzenesulfonate
PubChem CID23272216
Molecular FormulaC8H8BrClO3S
Molecular Weight299.57 g/mol
Exact Mass297.91
IUPAC Name2-bromoethyl 4-chlorobenzenesulfonate
SMILESO=S(=O)(OCCBr)c1ccc(Cl)cc1
InChIInChI=1S/C8H8BrClO3S/c9-5-6-13-14(11,12)8-3-1-7(10)2-4-8/h1-4H,5-6H2
InChIKeyCNJXXHZKZHSVPL-UHFFFAOYSA-N
XLogP2.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.57
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-bromoethyl benzenesulfonate
CID 3253796
CID 172684660
CID 172684660
2-cyanoethyl 4-chlorobenzenesulfonate
CID 141412336
1-(2-bromoethylsulfonyl)-4-chlorobenzene
CID 18526465
(4-chlorophenyl)methyl 4-methylbenzenesulfonate
CID 13462594
propyl 4-(2-bromoethyl)benzenesulfonate
CID 121223069
3-[(4-chlorophenyl)-dimethylsilyl]propyl 4-methylbenzenesulfonate
CID 101011870
1-(3-bromopropylsulfonyl)-4-chlorobenzene
CID 10827889
[3-(4-chlorophenyl)-4-methylpent-4-enyl] 4-methylbenzenesulfonate
CID 171718978
triethylsilyl 4-chlorobenzenesulfonate
CID 87598403
1-chloro-4-[2-[2-(4-chlorophenyl)sulfonylethylperoxy]ethylsulfonyl]benzene
CID 71390594
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl 4-chlorobenzenesulfonate?
The IUPAC name of 2-bromoethyl 4-chlorobenzenesulfonate (CID 23272216) is 2-bromoethyl 4-chlorobenzenesulfonate.
What is the SMILES notation for 2-bromoethyl 4-chlorobenzenesulfonate?
The canonical SMILES for 2-bromoethyl 4-chlorobenzenesulfonate is O=S(=O)(OCCBr)c1ccc(Cl)cc1.
What is the InChIKey of 2-bromoethyl 4-chlorobenzenesulfonate?
The InChIKey is CNJXXHZKZHSVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClO3S/c9-5-6-13-14(11,12)8-3-1-7(10)2-4-8/h1-4H,5-6H2.
What are the key properties of 2-bromoethyl 4-chlorobenzenesulfonate?
2-bromoethyl 4-chlorobenzenesulfonate has a molecular weight of 299.57 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl 4-chlorobenzenesulfonate is sourced from PubChem (CID 23272216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).