2-bromo-1-(3-fluorophenyl)-2-iodo-2-methylsulfonylethanol

C9H9BrFIO3S — CID 102550428

IUPAC2-bromo-1-(3-fluorophenyl)-2-iodo-2-methylsulfonylethanol
SMILESCS(=O)(=O)C(Br)(I)C(O)c1cccc(F)c1
InChIInChI=1S/C9H9BrFIO3S/c1-16(14,15)9(10,12)8(13)6-3-2-4-7(11)5-6/h2-5,8,13H,1H3
InChIKeyMNJDZCKLBPRXRQ-UHFFFAOYSA-N
MW423.04 g/mol
LogP2.39
Rot. Bonds3

About 2-bromo-1-(3-fluorophenyl)-2-iodo-2-methylsulfonylethanol

2-bromo-1-(3-fluorophenyl)-2-iodo-2-methylsulfonylethanol (PubChem CID 102550428) has the molecular formula C9H9BrFIO3S and a molecular weight of 423.04 g/mol. Its IUPAC name is 2-bromo-1-(3-fluorophenyl)-2-iodo-2-methylsulfonylethanol.

Molecular Properties

Compound Name2-bromo-1-(3-fluorophenyl)-2-iodo-2-methylsulfonylethanol
PubChem CID102550428
Molecular FormulaC9H9BrFIO3S
Molecular Weight423.04 g/mol
Exact Mass421.85
IUPAC Name2-bromo-1-(3-fluorophenyl)-2-iodo-2-methylsulfonylethanol
SMILESCS(=O)(=O)C(Br)(I)C(O)c1cccc(F)c1
InChIInChI=1S/C9H9BrFIO3S/c1-16(14,15)9(10,12)8(13)6-3-2-4-7(11)5-6/h2-5,8,13H,1H3
InChIKeyMNJDZCKLBPRXRQ-UHFFFAOYSA-N
XLogP2.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.04
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminophenyl)-2-bromo-2-iodo-2-methylsulfonylethanol
CID 102550424
2,2-dichloro-1-(3-fluorophenyl)-2-methylsulfonylethanol
CID 102550189
1-(3-fluorophenyl)-2-methylbutane-1,2-diol
CID 103448822
1-(3-fluorophenyl)ethanesulfonamide
CID 62085639
ethyl 3-(3-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62397600
1-(2-chloro-5-fluorophenyl)-2-methyl-2-methylsulfonylpropan-1-ol
CID 105397615
2-(3-chlorophenyl)-1-(3-fluorophenyl)-2-methylpropan-1-ol
CID 156883833
(1S)-1-(3-fluorophenyl)-2-methylsulfonylethanamine
CID 94451384
(1R,2R)-1-fluoro-1-(3-fluorophenyl)propan-2-ol
CID 122372146
N-[1-(3-fluorophenyl)propyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 114871691
1-amino-1-(3-fluorophenyl)propan-2-one
CID 55295099
(3S)-3-(3-fluorophenyl)butan-2-imine
CID 155426408

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-fluorophenyl)-2-iodo-2-methylsulfonylethanol?
The IUPAC name of 2-bromo-1-(3-fluorophenyl)-2-iodo-2-methylsulfonylethanol (CID 102550428) is 2-bromo-1-(3-fluorophenyl)-2-iodo-2-methylsulfonylethanol.
What is the SMILES notation for 2-bromo-1-(3-fluorophenyl)-2-iodo-2-methylsulfonylethanol?
The canonical SMILES for 2-bromo-1-(3-fluorophenyl)-2-iodo-2-methylsulfonylethanol is CS(=O)(=O)C(Br)(I)C(O)c1cccc(F)c1.
What is the InChIKey of 2-bromo-1-(3-fluorophenyl)-2-iodo-2-methylsulfonylethanol?
The InChIKey is MNJDZCKLBPRXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFIO3S/c1-16(14,15)9(10,12)8(13)6-3-2-4-7(11)5-6/h2-5,8,13H,1H3.
What are the key properties of 2-bromo-1-(3-fluorophenyl)-2-iodo-2-methylsulfonylethanol?
2-bromo-1-(3-fluorophenyl)-2-iodo-2-methylsulfonylethanol has a molecular weight of 423.04 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-fluorophenyl)-2-iodo-2-methylsulfonylethanol is sourced from PubChem (CID 102550428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).