2,2-dibromo-2-ethylsulfonyl-1-(3-methylphenyl)ethanol

C11H14Br2O3S — CID 102550411

IUPAC2,2-dibromo-2-ethylsulfonyl-1-(3-methylphenyl)ethanol
SMILESCCS(=O)(=O)C(Br)(Br)C(O)c1cccc(C)c1
InChIInChI=1S/C11H14Br2O3S/c1-3-17(15,16)11(12,13)10(14)9-6-4-5-8(2)7-9/h4-7,10,14H,3H2,1-2H3
InChIKeyBBYDFYHOFCYHDF-UHFFFAOYSA-N
MW386.11 g/mol
LogP2.91
Rot. Bonds4

About 2,2-dibromo-2-ethylsulfonyl-1-(3-methylphenyl)ethanol

2,2-dibromo-2-ethylsulfonyl-1-(3-methylphenyl)ethanol (PubChem CID 102550411) has the molecular formula C11H14Br2O3S and a molecular weight of 386.11 g/mol. Its IUPAC name is 2,2-dibromo-2-ethylsulfonyl-1-(3-methylphenyl)ethanol.

Molecular Properties

Compound Name2,2-dibromo-2-ethylsulfonyl-1-(3-methylphenyl)ethanol
PubChem CID102550411
Molecular FormulaC11H14Br2O3S
Molecular Weight386.11 g/mol
Exact Mass383.90
IUPAC Name2,2-dibromo-2-ethylsulfonyl-1-(3-methylphenyl)ethanol
SMILESCCS(=O)(=O)C(Br)(Br)C(O)c1cccc(C)c1
InChIInChI=1S/C11H14Br2O3S/c1-3-17(15,16)11(12,13)10(14)9-6-4-5-8(2)7-9/h4-7,10,14H,3H2,1-2H3
InChIKeyBBYDFYHOFCYHDF-UHFFFAOYSA-N
XLogP2.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.11
LogP ≤ 52.91
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

1-(4-aminophenyl)-2,2-dibromo-2-ethylsulfonylethanol
CID 102550401
2-(diethylamino)-2-methyl-1-(3-methylphenyl)propan-1-ol
CID 79052853
ethyl 3-hydroxy-2,2-dimethyl-3-(3-methylphenyl)propanoate
CID 55071318
1,5-dibromo-2,4-bis(3-methylphenyl)pentan-3-one
CID 151406599
2,2-dibromo-2-ethylsulfonyl-1-(2-fluorophenyl)ethanol
CID 102550407
2-bromo-2-chloro-2-ethylsulfonyl-1-phenylethanol
CID 102550237
2-(3-methylphenyl)propan-1-ol
CID 21478686
1-(1-bromo-4-tert-butylsulfonylbutan-2-yl)-3-methylbenzene
CID 106734651
3-(3-methylphenyl)pentan-2-ol
CID 130543430
ethane;1-(3-methylphenyl)butan-1-ol
CID 143891671
4-ethylsulfonyl-2-(3-methylphenyl)butanoic acid
CID 79436746
(3R)-3-hydroxy-3-(3-methylphenyl)propanoic acid
CID 11708164

Frequently Asked Questions

What is the IUPAC name of 2,2-dibromo-2-ethylsulfonyl-1-(3-methylphenyl)ethanol?
The IUPAC name of 2,2-dibromo-2-ethylsulfonyl-1-(3-methylphenyl)ethanol (CID 102550411) is 2,2-dibromo-2-ethylsulfonyl-1-(3-methylphenyl)ethanol.
What is the SMILES notation for 2,2-dibromo-2-ethylsulfonyl-1-(3-methylphenyl)ethanol?
The canonical SMILES for 2,2-dibromo-2-ethylsulfonyl-1-(3-methylphenyl)ethanol is CCS(=O)(=O)C(Br)(Br)C(O)c1cccc(C)c1.
What is the InChIKey of 2,2-dibromo-2-ethylsulfonyl-1-(3-methylphenyl)ethanol?
The InChIKey is BBYDFYHOFCYHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Br2O3S/c1-3-17(15,16)11(12,13)10(14)9-6-4-5-8(2)7-9/h4-7,10,14H,3H2,1-2H3.
What are the key properties of 2,2-dibromo-2-ethylsulfonyl-1-(3-methylphenyl)ethanol?
2,2-dibromo-2-ethylsulfonyl-1-(3-methylphenyl)ethanol has a molecular weight of 386.11 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-2-ethylsulfonyl-1-(3-methylphenyl)ethanol is sourced from PubChem (CID 102550411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).