1-(5-bromo-2-fluorophenyl)-3-methylsulfonylbutan-2-ol

C11H14BrFO3S — CID 115784947

IUPAC1-(5-bromo-2-fluorophenyl)-3-methylsulfonylbutan-2-ol
SMILESCC(C(O)Cc1cc(Br)ccc1F)S(C)(=O)=O
InChIInChI=1S/C11H14BrFO3S/c1-7(17(2,15)16)11(14)6-8-5-9(12)3-4-10(8)13/h3-5,7,11,14H,6H2,1-2H3
InChIKeyXKBANXANSFQODH-UHFFFAOYSA-N
MW325.20 g/mol
LogP1.92
Rot. Bonds4

About 1-(5-bromo-2-fluorophenyl)-3-methylsulfonylbutan-2-ol

1-(5-bromo-2-fluorophenyl)-3-methylsulfonylbutan-2-ol (PubChem CID 115784947) has the molecular formula C11H14BrFO3S and a molecular weight of 325.20 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)-3-methylsulfonylbutan-2-ol.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)-3-methylsulfonylbutan-2-ol
PubChem CID115784947
Molecular FormulaC11H14BrFO3S
Molecular Weight325.20 g/mol
Exact Mass323.98
IUPAC Name1-(5-bromo-2-fluorophenyl)-3-methylsulfonylbutan-2-ol
SMILESCC(C(O)Cc1cc(Br)ccc1F)S(C)(=O)=O
InChIInChI=1S/C11H14BrFO3S/c1-7(17(2,15)16)11(14)6-8-5-9(12)3-4-10(8)13/h3-5,7,11,14H,6H2,1-2H3
InChIKeyXKBANXANSFQODH-UHFFFAOYSA-N
XLogP1.92
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.20
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-fluorophenyl)-3-methylbutan-2-ol
CID 62608389
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4-(5-bromo-2-fluorophenyl)-3-methylbutan-2-one
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2-[(5-bromo-2-fluorophenyl)methyl]-4-methylpentan-1-ol
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5-(5-bromo-2-fluorophenyl)pentane-2,3-diol
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5-(5-bromo-2-fluorophenyl)pentan-2-ol
CID 64514586
3-(5-bromo-2-fluorophenyl)-2-methyl-1-phenylpropan-1-ol
CID 104846115
1-(5-bromo-2-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-ol
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CID 22641025
1-(4-bromo-2,6-difluorophenyl)-2-(5-bromo-2-fluorophenyl)ethanol
CID 115784854

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)-3-methylsulfonylbutan-2-ol?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)-3-methylsulfonylbutan-2-ol (CID 115784947) is 1-(5-bromo-2-fluorophenyl)-3-methylsulfonylbutan-2-ol.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)-3-methylsulfonylbutan-2-ol?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)-3-methylsulfonylbutan-2-ol is CC(C(O)Cc1cc(Br)ccc1F)S(C)(=O)=O.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)-3-methylsulfonylbutan-2-ol?
The InChIKey is XKBANXANSFQODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFO3S/c1-7(17(2,15)16)11(14)6-8-5-9(12)3-4-10(8)13/h3-5,7,11,14H,6H2,1-2H3.
What are the key properties of 1-(5-bromo-2-fluorophenyl)-3-methylsulfonylbutan-2-ol?
1-(5-bromo-2-fluorophenyl)-3-methylsulfonylbutan-2-ol has a molecular weight of 325.20 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)-3-methylsulfonylbutan-2-ol is sourced from PubChem (CID 115784947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).