[(1R,3R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid

C10H15BrO4S — CID 45358760

IUPAC[(1R,3R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid
SMILESCC1(CS(=O)(=O)O)C2CC[C@@]1(C)C(=O)[C@@H]2Br
InChIInChI=1S/C10H15BrO4S/c1-9-4-3-6(7(11)8(9)12)10(9,2)5-16(13,14)15/h6-7H,3-5H2,1-2H3,(H,13,14,15)/t6?,7-,9+,10?/m1/s1
InChIKeyMFEDKMBNKNOUPA-JNSBCLPRSA-N
MW311.20 g/mol
LogP1.64
Rot. Bonds2

About [(1R,3R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid

[(1R,3R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid (PubChem CID 45358760) has the molecular formula C10H15BrO4S and a molecular weight of 311.20 g/mol. Its IUPAC name is [(1R,3R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid.

Molecular Properties

Compound Name[(1R,3R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid
PubChem CID45358760
Molecular FormulaC10H15BrO4S
Molecular Weight311.20 g/mol
Exact Mass309.99
IUPAC Name[(1R,3R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid
SMILESCC1(CS(=O)(=O)O)C2CC[C@@]1(C)C(=O)[C@@H]2Br
InChIInChI=1S/C10H15BrO4S/c1-9-4-3-6(7(11)8(9)12)10(9,2)5-16(13,14)15/h6-7H,3-5H2,1-2H3,(H,13,14,15)/t6?,7-,9+,10?/m1/s1
InChIKeyMFEDKMBNKNOUPA-JNSBCLPRSA-N
XLogP1.64
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 51.64
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'}

Analyze [(1R,3R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

[(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
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
1-[(1R,3S,4R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N-propan-2-ylmethanesulfonamide
CID 129463362
1-(3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl)-N-propan-2-ylmethanesulfonamide
CID 3267122
1-[(1R,3R,4R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]-N-propan-2-ylmethanesulfonamide
CID 98443063
(1R,3S,4S,7S)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 50936536
(1S,3S,4S,7R)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 98043197
(1S,3R,4R,7R)-3-bromo-7-(iodomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 124747408
(1R,3S,4S,7R)-3-bromo-7-(iodomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 129374783

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The IUPAC name of [(1R,3R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid (CID 45358760) is [(1R,3R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid.
What is the SMILES notation for [(1R,3R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The canonical SMILES for [(1R,3R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid is CC1(CS(=O)(=O)O)C2CC[C@@]1(C)C(=O)[C@@H]2Br.
What is the InChIKey of [(1R,3R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The InChIKey is MFEDKMBNKNOUPA-JNSBCLPRSA-N. The full InChI is InChI=1S/C10H15BrO4S/c1-9-4-3-6(7(11)8(9)12)10(9,2)5-16(13,14)15/h6-7H,3-5H2,1-2H3,(H,13,14,15)/t6?,7-,9+,10?/m1/s1.
What are the key properties of [(1R,3R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
[(1R,3R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid has a molecular weight of 311.20 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid is sourced from PubChem (CID 45358760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).