[(1S)-1-(4-bromophenyl)-2,2-dichloroethyl] benzenesulfonate

C14H11BrCl2O3S — CID 2333012

IUPAC[(1S)-1-(4-bromophenyl)-2,2-dichloroethyl] benzenesulfonate
SMILESO=S(=O)(O[C@@H](c1ccc(Br)cc1)C(Cl)Cl)c1ccccc1
InChIInChI=1S/C14H11BrCl2O3S/c15-11-8-6-10(7-9-11)13(14(16)17)20-21(18,19)12-4-2-1-3-5-12/h1-9,13-14H/t13-/m0/s1
InChIKeyDFVJWHYMWZVZAM-ZDUSSCGKSA-N
MW410.12 g/mol
LogP4.70
Rot. Bonds5

About [(1S)-1-(4-bromophenyl)-2,2-dichloroethyl] benzenesulfonate

[(1S)-1-(4-bromophenyl)-2,2-dichloroethyl] benzenesulfonate (PubChem CID 2333012) has the molecular formula C14H11BrCl2O3S and a molecular weight of 410.12 g/mol. Its IUPAC name is [(1S)-1-(4-bromophenyl)-2,2-dichloroethyl] benzenesulfonate.

Molecular Properties

Compound Name[(1S)-1-(4-bromophenyl)-2,2-dichloroethyl] benzenesulfonate
PubChem CID2333012
Molecular FormulaC14H11BrCl2O3S
Molecular Weight410.12 g/mol
Exact Mass407.90
IUPAC Name[(1S)-1-(4-bromophenyl)-2,2-dichloroethyl] benzenesulfonate
SMILESO=S(=O)(O[C@@H](c1ccc(Br)cc1)C(Cl)Cl)c1ccccc1
InChIInChI=1S/C14H11BrCl2O3S/c15-11-8-6-10(7-9-11)13(14(16)17)20-21(18,19)12-4-2-1-3-5-12/h1-9,13-14H/t13-/m0/s1
InChIKeyDFVJWHYMWZVZAM-ZDUSSCGKSA-N
XLogP4.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.12
LogP ≤ 54.70
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-amino-3-(benzenesulfonyloxy)-3-phenylpropyl] benzenesulfonate
CID 140652938
chloro 4-bromobenzenesulfonate
CID 118528589
4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate
CID 89440686
[3-(benzenesulfonyloxy)-4-methylpentan-2-yl] benzenesulfonate
CID 89440454
(2-bromo-1-deuterio-1-phenylethyl) benzenesulfonate
CID 10871584
N-[1-(4-bromophenyl)ethyl]-N-methylbenzenesulfonamide
CID 102147308
[1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxo-3-phenylpropyl] 4-methylbenzenesulfonate
CID 102295014
[(2R,3S)-3-(4-methylsulfanylphenyl)butan-2-yl] 4-bromobenzenesulfonate
CID 15151871
sodium sulfido benzenesulfonate
CID 58825267
1-bromo-4-[(2S,3R)-1,3-dichloro-2,3-diphenylpropyl]benzene
CID 11611484
(1-phenyl-2-triethylsilyloxybutyl) 4-methylbenzenesulfonate
CID 87701152
N-[[(S)-(4-bromophenyl)-fluoromethyl]-oxo-phenyl-λ6-sulfanylidene]benzenesulfonamide
CID 98085804

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-bromophenyl)-2,2-dichloroethyl] benzenesulfonate?
The IUPAC name of [(1S)-1-(4-bromophenyl)-2,2-dichloroethyl] benzenesulfonate (CID 2333012) is [(1S)-1-(4-bromophenyl)-2,2-dichloroethyl] benzenesulfonate.
What is the SMILES notation for [(1S)-1-(4-bromophenyl)-2,2-dichloroethyl] benzenesulfonate?
The canonical SMILES for [(1S)-1-(4-bromophenyl)-2,2-dichloroethyl] benzenesulfonate is O=S(=O)(O[C@@H](c1ccc(Br)cc1)C(Cl)Cl)c1ccccc1.
What is the InChIKey of [(1S)-1-(4-bromophenyl)-2,2-dichloroethyl] benzenesulfonate?
The InChIKey is DFVJWHYMWZVZAM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H11BrCl2O3S/c15-11-8-6-10(7-9-11)13(14(16)17)20-21(18,19)12-4-2-1-3-5-12/h1-9,13-14H/t13-/m0/s1.
What are the key properties of [(1S)-1-(4-bromophenyl)-2,2-dichloroethyl] benzenesulfonate?
[(1S)-1-(4-bromophenyl)-2,2-dichloroethyl] benzenesulfonate has a molecular weight of 410.12 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-bromophenyl)-2,2-dichloroethyl] benzenesulfonate is sourced from PubChem (CID 2333012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).