1-bromo-2-fluoro-2-methyl-3-methylsulfonylpropane

C5H10BrFO2S — CID 131140313

IUPAC1-bromo-2-fluoro-2-methyl-3-methylsulfonylpropane
SMILESCC(F)(CBr)CS(C)(=O)=O
InChIInChI=1S/C5H10BrFO2S/c1-5(7,3-6)4-10(2,8)9/h3-4H2,1-2H3
InChIKeyXFSYXJMXYIZGSP-UHFFFAOYSA-N
MW233.10 g/mol
LogP1.15
Rot. Bonds3

About 1-bromo-2-fluoro-2-methyl-3-methylsulfonylpropane

1-bromo-2-fluoro-2-methyl-3-methylsulfonylpropane (PubChem CID 131140313) has the molecular formula C5H10BrFO2S and a molecular weight of 233.10 g/mol. Its IUPAC name is 1-bromo-2-fluoro-2-methyl-3-methylsulfonylpropane.

Molecular Properties

Compound Name1-bromo-2-fluoro-2-methyl-3-methylsulfonylpropane
PubChem CID131140313
Molecular FormulaC5H10BrFO2S
Molecular Weight233.10 g/mol
Exact Mass231.96
IUPAC Name1-bromo-2-fluoro-2-methyl-3-methylsulfonylpropane
SMILESCC(F)(CBr)CS(C)(=O)=O
InChIInChI=1S/C5H10BrFO2S/c1-5(7,3-6)4-10(2,8)9/h3-4H2,1-2H3
InChIKeyXFSYXJMXYIZGSP-UHFFFAOYSA-N
XLogP1.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.10
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Bromo-3-methanesulfonylpropane
CID 51892082
1-Bromo-4-methanesulfonylbutane
CID 54379860
1-(Bromomethyl)-1-methanesulfonylcyclopropane
CID 131565511
1-(Bromomethyl)-1-(ethanesulfonyl)cyclopropane
CID 156196214
1-Bromo-5-(ethanesulfonyl)pentane
CID 64208737
3-(Bromomethyl)-3-methylthietane 1,1-dioxide
CID 137952189
1-Bromo-3-methanesulfonylbutane
CID 165604524
1-Bromo-3-(trifluoromethylsulfonyl)propane
CID 87201456
1-Bromo-5-(trifluoromethylsulfonyl)pentane
CID 87838725
1-Bromo-4-trifluoromethanesulfonylbutane
CID 87839810
1,2-Dibromo-3-methylsulfonylpropane
CID 12817184
2-Bromo-3,3-dimethylthietane 1,1-dioxide
CID 134937655

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluoro-2-methyl-3-methylsulfonylpropane?
The IUPAC name of 1-bromo-2-fluoro-2-methyl-3-methylsulfonylpropane (CID 131140313) is 1-bromo-2-fluoro-2-methyl-3-methylsulfonylpropane.
What is the SMILES notation for 1-bromo-2-fluoro-2-methyl-3-methylsulfonylpropane?
The canonical SMILES for 1-bromo-2-fluoro-2-methyl-3-methylsulfonylpropane is CC(F)(CBr)CS(C)(=O)=O.
What is the InChIKey of 1-bromo-2-fluoro-2-methyl-3-methylsulfonylpropane?
The InChIKey is XFSYXJMXYIZGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10BrFO2S/c1-5(7,3-6)4-10(2,8)9/h3-4H2,1-2H3.
What are the key properties of 1-bromo-2-fluoro-2-methyl-3-methylsulfonylpropane?
1-bromo-2-fluoro-2-methyl-3-methylsulfonylpropane has a molecular weight of 233.10 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-fluoro-2-methyl-3-methylsulfonylpropane is sourced from PubChem (CID 131140313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).