[3-bromo-7-(fluoromethyl)-7-methyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid

C10H14BrFO4S — CID 170691244

IUPAC[3-bromo-7-(fluoromethyl)-7-methyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
SMILESCC1(CF)C2CCC1(CS(=O)(=O)O)C(=O)C2Br
InChIInChI=1S/C10H14BrFO4S/c1-9(4-12)6-2-3-10(9,5-17(14,15)16)8(13)7(6)11/h6-7H,2-5H2,1H3,(H,14,15,16)
InChIKeyOODHBHJMQQAWIX-UHFFFAOYSA-N
MW329.19 g/mol
LogP1.59
Rot. Bonds3

About [3-bromo-7-(fluoromethyl)-7-methyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid

[3-bromo-7-(fluoromethyl)-7-methyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid (PubChem CID 170691244) has the molecular formula C10H14BrFO4S and a molecular weight of 329.19 g/mol. Its IUPAC name is [3-bromo-7-(fluoromethyl)-7-methyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid.

Molecular Properties

Compound Name[3-bromo-7-(fluoromethyl)-7-methyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
PubChem CID170691244
Molecular FormulaC10H14BrFO4S
Molecular Weight329.19 g/mol
Exact Mass327.98
IUPAC Name[3-bromo-7-(fluoromethyl)-7-methyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
SMILESCC1(CF)C2CCC1(CS(=O)(=O)O)C(=O)C2Br
InChIInChI=1S/C10H14BrFO4S/c1-9(4-12)6-2-3-10(9,5-17(14,15)16)8(13)7(6)11/h6-7H,2-5H2,1H3,(H,14,15,16)
InChIKeyOODHBHJMQQAWIX-UHFFFAOYSA-N
XLogP1.59
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

azane;[(1S,3S,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 170844552
[(1R,3R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 45358760
[(1R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 155888025
azane;(3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl)methanesulfonic acid
CID 3085982
3-bromo-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one
CID 543376
(1S,4S)-3-bromo-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one
CID 22831477
(1R,3R,4S,7R)-3-bromo-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one
CID 98135386
[(1S,3S,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
CID 7017192
(5,5-dimethyl-6-oxo-1-bicyclo[2.1.1]hexanyl)methanesulfonic acid
CID 148551868
1-[(1S,3R,4R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N,N-dimethylmethanesulfonamide
CID 2314569
1-[(1R,3R,4S,7S)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N,N-diethylmethanesulfonamide
CID 7039648
1-[(1R,3S,4R,7S)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N,N-diethylmethanesulfonamide
CID 129463352

Frequently Asked Questions

What is the IUPAC name of [3-bromo-7-(fluoromethyl)-7-methyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The IUPAC name of [3-bromo-7-(fluoromethyl)-7-methyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid (CID 170691244) is [3-bromo-7-(fluoromethyl)-7-methyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid.
What is the SMILES notation for [3-bromo-7-(fluoromethyl)-7-methyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The canonical SMILES for [3-bromo-7-(fluoromethyl)-7-methyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid is CC1(CF)C2CCC1(CS(=O)(=O)O)C(=O)C2Br.
What is the InChIKey of [3-bromo-7-(fluoromethyl)-7-methyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The InChIKey is OODHBHJMQQAWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrFO4S/c1-9(4-12)6-2-3-10(9,5-17(14,15)16)8(13)7(6)11/h6-7H,2-5H2,1H3,(H,14,15,16).
What are the key properties of [3-bromo-7-(fluoromethyl)-7-methyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
[3-bromo-7-(fluoromethyl)-7-methyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid has a molecular weight of 329.19 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-7-(fluoromethyl)-7-methyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid is sourced from PubChem (CID 170691244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).