2-bromo-2-chloro-2-ethylsulfonyl-1-phenylethanol

C10H12BrClO3S — CID 102550237

IUPAC2-bromo-2-chloro-2-ethylsulfonyl-1-phenylethanol
SMILESCCS(=O)(=O)C(Cl)(Br)C(O)c1ccccc1
InChIInChI=1S/C10H12BrClO3S/c1-2-16(14,15)10(11,12)9(13)8-6-4-3-5-7-8/h3-7,9,13H,2H2,1H3
InChIKeyZMKUQDCXCCHWSZ-UHFFFAOYSA-N
MW327.63 g/mol
LogP2.44
Rot. Bonds4

About 2-bromo-2-chloro-2-ethylsulfonyl-1-phenylethanol

2-bromo-2-chloro-2-ethylsulfonyl-1-phenylethanol (PubChem CID 102550237) has the molecular formula C10H12BrClO3S and a molecular weight of 327.63 g/mol. Its IUPAC name is 2-bromo-2-chloro-2-ethylsulfonyl-1-phenylethanol.

Molecular Properties

Compound Name2-bromo-2-chloro-2-ethylsulfonyl-1-phenylethanol
PubChem CID102550237
Molecular FormulaC10H12BrClO3S
Molecular Weight327.63 g/mol
Exact Mass325.94
IUPAC Name2-bromo-2-chloro-2-ethylsulfonyl-1-phenylethanol
SMILESCCS(=O)(=O)C(Cl)(Br)C(O)c1ccccc1
InChIInChI=1S/C10H12BrClO3S/c1-2-16(14,15)10(11,12)9(13)8-6-4-3-5-7-8/h3-7,9,13H,2H2,1H3
InChIKeyZMKUQDCXCCHWSZ-UHFFFAOYSA-N
XLogP2.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.63
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dibromo-2-ethylsulfonyl-1-(3-methylphenyl)ethanol
CID 102550411
2-chloro-2-ethylsulfonyl-2-iodo-1-phenylethanone
CID 102549723
1-(4-aminophenyl)-2,2-dibromo-2-ethylsulfonylethanol
CID 102550401
2-(benzenesulfonyl)-2-chloro-2-fluoro-1-phenylethanol
CID 10639033
2,2-difluoro-1-phenylbutan-1-ol
CID 15783630
(1R,3R)-2,2-dimethyl-1,3-diphenylpropane-1,3-diol
CID 100943216
2,2-dibromo-2-ethylsulfonyl-1-(2-fluorophenyl)ethanol
CID 102550407
ethyl (2S,3S)-2-bromo-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 101158378
methyl 2-chloro-2-[hydroxy(phenyl)methyl]hexanoate
CID 10707211
1-(2-bromo-2-phenylethyl)-2-methylsulfonylbenzene
CID 55162418
methyl 2-ethyl-2-[(R)-hydroxy(phenyl)methyl]butanoate
CID 10561798
(2R)-N-methylsulfonyl-2-phenylbutanamide
CID 94188019

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-chloro-2-ethylsulfonyl-1-phenylethanol?
The IUPAC name of 2-bromo-2-chloro-2-ethylsulfonyl-1-phenylethanol (CID 102550237) is 2-bromo-2-chloro-2-ethylsulfonyl-1-phenylethanol.
What is the SMILES notation for 2-bromo-2-chloro-2-ethylsulfonyl-1-phenylethanol?
The canonical SMILES for 2-bromo-2-chloro-2-ethylsulfonyl-1-phenylethanol is CCS(=O)(=O)C(Cl)(Br)C(O)c1ccccc1.
What is the InChIKey of 2-bromo-2-chloro-2-ethylsulfonyl-1-phenylethanol?
The InChIKey is ZMKUQDCXCCHWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrClO3S/c1-2-16(14,15)10(11,12)9(13)8-6-4-3-5-7-8/h3-7,9,13H,2H2,1H3.
What are the key properties of 2-bromo-2-chloro-2-ethylsulfonyl-1-phenylethanol?
2-bromo-2-chloro-2-ethylsulfonyl-1-phenylethanol has a molecular weight of 327.63 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-chloro-2-ethylsulfonyl-1-phenylethanol is sourced from PubChem (CID 102550237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).