2,2-dibromo-2-ethylsulfonyl-1-(2-fluorophenyl)ethanol

C10H11Br2FO3S — CID 102550407

IUPAC2,2-dibromo-2-ethylsulfonyl-1-(2-fluorophenyl)ethanol
SMILESCCS(=O)(=O)C(Br)(Br)C(O)c1ccccc1F
InChIInChI=1S/C10H11Br2FO3S/c1-2-17(15,16)10(11,12)9(14)7-5-3-4-6-8(7)13/h3-6,9,14H,2H2,1H3
InChIKeyAKLQOPRUUQYUHW-UHFFFAOYSA-N
MW390.07 g/mol
LogP2.74
Rot. Bonds4

About 2,2-dibromo-2-ethylsulfonyl-1-(2-fluorophenyl)ethanol

2,2-dibromo-2-ethylsulfonyl-1-(2-fluorophenyl)ethanol (PubChem CID 102550407) has the molecular formula C10H11Br2FO3S and a molecular weight of 390.07 g/mol. Its IUPAC name is 2,2-dibromo-2-ethylsulfonyl-1-(2-fluorophenyl)ethanol.

Molecular Properties

Compound Name2,2-dibromo-2-ethylsulfonyl-1-(2-fluorophenyl)ethanol
PubChem CID102550407
Molecular FormulaC10H11Br2FO3S
Molecular Weight390.07 g/mol
Exact Mass387.88
IUPAC Name2,2-dibromo-2-ethylsulfonyl-1-(2-fluorophenyl)ethanol
SMILESCCS(=O)(=O)C(Br)(Br)C(O)c1ccccc1F
InChIInChI=1S/C10H11Br2FO3S/c1-2-17(15,16)10(11,12)9(14)7-5-3-4-6-8(7)13/h3-6,9,14H,2H2,1H3
InChIKeyAKLQOPRUUQYUHW-UHFFFAOYSA-N
XLogP2.74
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.07
LogP ≤ 52.74
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-bromo-1-(2-fluorophenyl)-2-methylsulfonylbutan-1-ol
CID 102550507
1-(2-fluorophenyl)-2-methyl-2-methylsulfonylpropan-1-ol
CID 115781710
1-(2-fluorophenyl)-2-methylbutane-1,2-diol
CID 103448745
1-(2-fluorophenyl)-2-methyl-2-pyrrolidin-1-ylbutan-1-ol
CID 79069250
2-(aminomethyl)-1-(2-fluorophenyl)-2-methylbutan-1-ol
CID 79137948
1-(2-fluorophenyl)-2-methyl-2-phenylpropan-1-ol
CID 55180552
1-(4-aminophenyl)-2,2-dibromo-2-ethylsulfonylethanol
CID 102550401
1-(2-fluorophenyl)-2-methoxy-2-methylpropan-1-ol
CID 79198458
tert-butyl 2-[3-(2-fluorophenyl)-3-hydroxypropyl]sulfonylacetate
CID 157321425
(1R,2S)-1-(2-fluorophenyl)-2-nitrobutan-1-ol
CID 134882071
(1S)-2-bromo-1-(2-fluorophenyl)ethanol
CID 24862084
bis(2-fluorophenyl)methanol
CID 18424663

Frequently Asked Questions

What is the IUPAC name of 2,2-dibromo-2-ethylsulfonyl-1-(2-fluorophenyl)ethanol?
The IUPAC name of 2,2-dibromo-2-ethylsulfonyl-1-(2-fluorophenyl)ethanol (CID 102550407) is 2,2-dibromo-2-ethylsulfonyl-1-(2-fluorophenyl)ethanol.
What is the SMILES notation for 2,2-dibromo-2-ethylsulfonyl-1-(2-fluorophenyl)ethanol?
The canonical SMILES for 2,2-dibromo-2-ethylsulfonyl-1-(2-fluorophenyl)ethanol is CCS(=O)(=O)C(Br)(Br)C(O)c1ccccc1F.
What is the InChIKey of 2,2-dibromo-2-ethylsulfonyl-1-(2-fluorophenyl)ethanol?
The InChIKey is AKLQOPRUUQYUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Br2FO3S/c1-2-17(15,16)10(11,12)9(14)7-5-3-4-6-8(7)13/h3-6,9,14H,2H2,1H3.
What are the key properties of 2,2-dibromo-2-ethylsulfonyl-1-(2-fluorophenyl)ethanol?
2,2-dibromo-2-ethylsulfonyl-1-(2-fluorophenyl)ethanol has a molecular weight of 390.07 g/mol, XLogP of 2.74, 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-(2-fluorophenyl)ethanol is sourced from PubChem (CID 102550407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).