2-bromo-1-(4-fluorophenyl)-2-methylsulfonylbutan-1-ol

C11H14BrFO3S — CID 102550506

IUPAC2-bromo-1-(4-fluorophenyl)-2-methylsulfonylbutan-1-ol
SMILESCCC(Br)(C(O)c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C11H14BrFO3S/c1-3-11(12,17(2,15)16)10(14)8-4-6-9(13)7-5-8/h4-7,10,14H,3H2,1-2H3
InChIKeyVUAVNUCHXGQAMH-UHFFFAOYSA-N
MW325.20 g/mol
LogP2.40
Rot. Bonds4

About 2-bromo-1-(4-fluorophenyl)-2-methylsulfonylbutan-1-ol

2-bromo-1-(4-fluorophenyl)-2-methylsulfonylbutan-1-ol (PubChem CID 102550506) has the molecular formula C11H14BrFO3S and a molecular weight of 325.20 g/mol. Its IUPAC name is 2-bromo-1-(4-fluorophenyl)-2-methylsulfonylbutan-1-ol.

Molecular Properties

Compound Name2-bromo-1-(4-fluorophenyl)-2-methylsulfonylbutan-1-ol
PubChem CID102550506
Molecular FormulaC11H14BrFO3S
Molecular Weight325.20 g/mol
Exact Mass323.98
IUPAC Name2-bromo-1-(4-fluorophenyl)-2-methylsulfonylbutan-1-ol
SMILESCCC(Br)(C(O)c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C11H14BrFO3S/c1-3-11(12,17(2,15)16)10(14)8-4-6-9(13)7-5-8/h4-7,10,14H,3H2,1-2H3
InChIKeyVUAVNUCHXGQAMH-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
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-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-ol
CID 102550503
1-(4-fluorophenyl)-2-methoxy-2-methylbutan-1-ol
CID 116752073
2-fluoro-1-(4-fluorophenyl)-2-methylpropan-1-ol
CID 130561742
1-(4-fluorophenyl)-2-[1-(4-fluorophenyl)propylsulfonyl]ethanol
CID 111437334
1-(4-fluorophenyl)-3-methylsulfonylpropan-1-ol
CID 62606467
2-(4-fluorophenyl)-3-methylpentan-3-ol
CID 54465662
ethoxy-[(4-fluorophenyl)-hydroxymethyl]phosphinic acid
CID 11042650
(2S)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-phenylbutan-1-one
CID 134934694
2-chloro-1-(4-methylphenyl)-2-methylsulfonylpropan-1-ol
CID 102550305
2-bromo-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide
CID 81348111
N-[1-(4-fluorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 79552508
2-bromo-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide
CID 81347208

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-fluorophenyl)-2-methylsulfonylbutan-1-ol?
The IUPAC name of 2-bromo-1-(4-fluorophenyl)-2-methylsulfonylbutan-1-ol (CID 102550506) is 2-bromo-1-(4-fluorophenyl)-2-methylsulfonylbutan-1-ol.
What is the SMILES notation for 2-bromo-1-(4-fluorophenyl)-2-methylsulfonylbutan-1-ol?
The canonical SMILES for 2-bromo-1-(4-fluorophenyl)-2-methylsulfonylbutan-1-ol is CCC(Br)(C(O)c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of 2-bromo-1-(4-fluorophenyl)-2-methylsulfonylbutan-1-ol?
The InChIKey is VUAVNUCHXGQAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFO3S/c1-3-11(12,17(2,15)16)10(14)8-4-6-9(13)7-5-8/h4-7,10,14H,3H2,1-2H3.
What are the key properties of 2-bromo-1-(4-fluorophenyl)-2-methylsulfonylbutan-1-ol?
2-bromo-1-(4-fluorophenyl)-2-methylsulfonylbutan-1-ol has a molecular weight of 325.20 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-fluorophenyl)-2-methylsulfonylbutan-1-ol is sourced from PubChem (CID 102550506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).