2,2-dichloro-1-(3-fluorophenyl)-2-methylsulfonylethanol

C9H9Cl2FO3S — CID 102550189

IUPAC2,2-dichloro-1-(3-fluorophenyl)-2-methylsulfonylethanol
SMILESCS(=O)(=O)C(Cl)(Cl)C(O)c1cccc(F)c1
InChIInChI=1S/C9H9Cl2FO3S/c1-16(14,15)9(10,11)8(13)6-3-2-4-7(12)5-6/h2-5,8,13H,1H3
InChIKeySPQPNQYAQGQNDD-UHFFFAOYSA-N
MW287.14 g/mol
LogP2.04
Rot. Bonds3

About 2,2-dichloro-1-(3-fluorophenyl)-2-methylsulfonylethanol

2,2-dichloro-1-(3-fluorophenyl)-2-methylsulfonylethanol (PubChem CID 102550189) has the molecular formula C9H9Cl2FO3S and a molecular weight of 287.14 g/mol. Its IUPAC name is 2,2-dichloro-1-(3-fluorophenyl)-2-methylsulfonylethanol.

Molecular Properties

Compound Name2,2-dichloro-1-(3-fluorophenyl)-2-methylsulfonylethanol
PubChem CID102550189
Molecular FormulaC9H9Cl2FO3S
Molecular Weight287.14 g/mol
Exact Mass285.96
IUPAC Name2,2-dichloro-1-(3-fluorophenyl)-2-methylsulfonylethanol
SMILESCS(=O)(=O)C(Cl)(Cl)C(O)c1cccc(F)c1
InChIInChI=1S/C9H9Cl2FO3S/c1-16(14,15)9(10,11)8(13)6-3-2-4-7(12)5-6/h2-5,8,13H,1H3
InChIKeySPQPNQYAQGQNDD-UHFFFAOYSA-N
XLogP2.04
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.14
LogP ≤ 52.04
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-(3-fluorophenyl)-2-iodo-2-methylsulfonylethanol
CID 102550428
1-(3-fluorophenyl)-2-methylbutane-1,2-diol
CID 103448822
ethyl 3-(3-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62397600
(1S)-1-(3-fluorophenyl)-2-methylsulfonylethanamine
CID 94451384
2-(3-chlorophenyl)-1-(3-fluorophenyl)-2-methylpropan-1-ol
CID 156883833
N-[1-(3-fluorophenyl)propyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 114871691
1-(3-fluorophenyl)ethanesulfonamide
CID 62085639
(3R)-3-(3-fluorophenyl)butanoic acid
CID 28791547
1-chloro-N-[1-(3-fluorophenyl)ethyl]methanesulfonamide
CID 63666225
1-chloro-N-[(1R)-1-(3-fluorophenyl)ethyl]methanesulfonamide
CID 107858740
2-(3-fluorophenyl)-2-methoxyethanesulfonic acid
CID 115040043
N-[(1R)-1-(3-fluorophenyl)ethyl]-1-methylsulfonylpropan-2-amine
CID 81369924

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-(3-fluorophenyl)-2-methylsulfonylethanol?
The IUPAC name of 2,2-dichloro-1-(3-fluorophenyl)-2-methylsulfonylethanol (CID 102550189) is 2,2-dichloro-1-(3-fluorophenyl)-2-methylsulfonylethanol.
What is the SMILES notation for 2,2-dichloro-1-(3-fluorophenyl)-2-methylsulfonylethanol?
The canonical SMILES for 2,2-dichloro-1-(3-fluorophenyl)-2-methylsulfonylethanol is CS(=O)(=O)C(Cl)(Cl)C(O)c1cccc(F)c1.
What is the InChIKey of 2,2-dichloro-1-(3-fluorophenyl)-2-methylsulfonylethanol?
The InChIKey is SPQPNQYAQGQNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2FO3S/c1-16(14,15)9(10,11)8(13)6-3-2-4-7(12)5-6/h2-5,8,13H,1H3.
What are the key properties of 2,2-dichloro-1-(3-fluorophenyl)-2-methylsulfonylethanol?
2,2-dichloro-1-(3-fluorophenyl)-2-methylsulfonylethanol has a molecular weight of 287.14 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-(3-fluorophenyl)-2-methylsulfonylethanol is sourced from PubChem (CID 102550189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).