1-bromo-2-phenylethanesulfonyl chloride

C8H8BrClO2S — CID 87756862

IUPAC1-bromo-2-phenylethanesulfonyl chloride
SMILESO=S(=O)(Cl)C(Br)Cc1ccccc1
InChIInChI=1S/C8H8BrClO2S/c9-8(13(10,11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKeyGZYRSXXGVGBOIS-UHFFFAOYSA-N
MW283.57 g/mol
LogP2.52
Rot. Bonds3

About 1-bromo-2-phenylethanesulfonyl chloride

1-bromo-2-phenylethanesulfonyl chloride (PubChem CID 87756862) has the molecular formula C8H8BrClO2S and a molecular weight of 283.57 g/mol. Its IUPAC name is 1-bromo-2-phenylethanesulfonyl chloride.

Molecular Properties

Compound Name1-bromo-2-phenylethanesulfonyl chloride
PubChem CID87756862
Molecular FormulaC8H8BrClO2S
Molecular Weight283.57 g/mol
Exact Mass281.91
IUPAC Name1-bromo-2-phenylethanesulfonyl chloride
SMILESO=S(=O)(Cl)C(Br)Cc1ccccc1
InChIInChI=1S/C8H8BrClO2S/c9-8(13(10,11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKeyGZYRSXXGVGBOIS-UHFFFAOYSA-N
XLogP2.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.57
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-bromo-2-phenylethanesulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(1,3-diphenylpropan-2-ylsulfonyl)-3-phenylpropyl]benzene
CID 175219227
(2S)-2-bromo-3-phenylpropanoyl chloride
CID 87208582
(1R)-1-bromo-2-phenylethanamine
CID 164702405
(1-bromo-2-phenylethyl)-oxosulfanium
CID 174494984
1,3-diphenylpropane-2-sulfonamide
CID 62084735
2-methoxy-3-phenylpropane-1-sulfonyl chloride
CID 115046417
(2-methylsulfanyl-2-methylsulfonylethyl)benzene
CID 12739547
[(2R)-2-chloro-2-[(1S)-1-chloro-2-phenylethoxy]ethyl]benzene
CID 98043941
2-bromo-3-phenylpropanal;ethane
CID 90858202
2-bromo-3-phenylpropanamide
CID 22238787
(2S)-2-bromo-3-phenylpropanamide
CID 71482600
(3-bromo-3-chloro-2-methylpropyl)benzene
CID 69284055

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-phenylethanesulfonyl chloride?
The IUPAC name of 1-bromo-2-phenylethanesulfonyl chloride (CID 87756862) is 1-bromo-2-phenylethanesulfonyl chloride.
What is the SMILES notation for 1-bromo-2-phenylethanesulfonyl chloride?
The canonical SMILES for 1-bromo-2-phenylethanesulfonyl chloride is O=S(=O)(Cl)C(Br)Cc1ccccc1.
What is the InChIKey of 1-bromo-2-phenylethanesulfonyl chloride?
The InChIKey is GZYRSXXGVGBOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClO2S/c9-8(13(10,11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2.
What are the key properties of 1-bromo-2-phenylethanesulfonyl chloride?
1-bromo-2-phenylethanesulfonyl chloride has a molecular weight of 283.57 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-phenylethanesulfonyl chloride is sourced from PubChem (CID 87756862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).