1-(2-chloro-3-fluorophenyl)-3-methylsulfonylbutan-2-ol

C11H14ClFO3S — CID 115831192

IUPAC1-(2-chloro-3-fluorophenyl)-3-methylsulfonylbutan-2-ol
SMILESCC(C(O)Cc1cccc(F)c1Cl)S(C)(=O)=O
InChIInChI=1S/C11H14ClFO3S/c1-7(17(2,15)16)10(14)6-8-4-3-5-9(13)11(8)12/h3-5,7,10,14H,6H2,1-2H3
InChIKeyPPGXBOXTARMOQS-UHFFFAOYSA-N
MW280.75 g/mol
LogP1.82
Rot. Bonds4

About 1-(2-chloro-3-fluorophenyl)-3-methylsulfonylbutan-2-ol

1-(2-chloro-3-fluorophenyl)-3-methylsulfonylbutan-2-ol (PubChem CID 115831192) has the molecular formula C11H14ClFO3S and a molecular weight of 280.75 g/mol. Its IUPAC name is 1-(2-chloro-3-fluorophenyl)-3-methylsulfonylbutan-2-ol.

Molecular Properties

Compound Name1-(2-chloro-3-fluorophenyl)-3-methylsulfonylbutan-2-ol
PubChem CID115831192
Molecular FormulaC11H14ClFO3S
Molecular Weight280.75 g/mol
Exact Mass280.03
IUPAC Name1-(2-chloro-3-fluorophenyl)-3-methylsulfonylbutan-2-ol
SMILESCC(C(O)Cc1cccc(F)c1Cl)S(C)(=O)=O
InChIInChI=1S/C11H14ClFO3S/c1-7(17(2,15)16)10(14)6-8-4-3-5-9(13)11(8)12/h3-5,7,10,14H,6H2,1-2H3
InChIKeyPPGXBOXTARMOQS-UHFFFAOYSA-N
XLogP1.82
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloro-3-fluorophenyl)-3-methoxybutan-2-ol
CID 112653497
1-(5-bromo-2-fluorophenyl)-3-methylsulfonylbutan-2-ol
CID 115784947
2-(2-chloro-3-fluorophenyl)-1-(2,6-difluorophenyl)ethanol
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CID 115831221
methyl 3-(2-chloro-3-fluorophenyl)-2-hydroxypropanoate
CID 112653100
1-amino-3-(2-chloro-3-fluorophenyl)propan-2-ol
CID 112653165
2-(2-chloro-3-fluorophenyl)-1-(2,4,6-trimethylphenyl)ethanol
CID 115983386
1-(2,6-difluorophenyl)-2-methylsulfonylpropan-1-ol
CID 115799713
1-(2-chloro-3-fluorophenyl)-3-(2-chlorophenyl)propan-2-ol
CID 112653439
2-(2-chloro-3-fluorophenyl)-1-(4-chlorophenyl)ethanol
CID 112652994
2-(2-chloro-3-fluorophenyl)-1-(2-methylcyclopropyl)ethanol
CID 112653482
1-(2-chloro-3-fluorophenyl)-4-methylpentan-3-one
CID 112652607

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-fluorophenyl)-3-methylsulfonylbutan-2-ol?
The IUPAC name of 1-(2-chloro-3-fluorophenyl)-3-methylsulfonylbutan-2-ol (CID 115831192) is 1-(2-chloro-3-fluorophenyl)-3-methylsulfonylbutan-2-ol.
What is the SMILES notation for 1-(2-chloro-3-fluorophenyl)-3-methylsulfonylbutan-2-ol?
The canonical SMILES for 1-(2-chloro-3-fluorophenyl)-3-methylsulfonylbutan-2-ol is CC(C(O)Cc1cccc(F)c1Cl)S(C)(=O)=O.
What is the InChIKey of 1-(2-chloro-3-fluorophenyl)-3-methylsulfonylbutan-2-ol?
The InChIKey is PPGXBOXTARMOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFO3S/c1-7(17(2,15)16)10(14)6-8-4-3-5-9(13)11(8)12/h3-5,7,10,14H,6H2,1-2H3.
What are the key properties of 1-(2-chloro-3-fluorophenyl)-3-methylsulfonylbutan-2-ol?
1-(2-chloro-3-fluorophenyl)-3-methylsulfonylbutan-2-ol has a molecular weight of 280.75 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-fluorophenyl)-3-methylsulfonylbutan-2-ol is sourced from PubChem (CID 115831192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).