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

C10H15BrO4S — CID 155888025

IUPAC[(1R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid
SMILESC[C@]12CCC(C(Br)C1=O)[C@@]2(C)CS(=O)(=O)O
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+/m0/s1
InChIKeyMFEDKMBNKNOUPA-CPTYRYLOSA-N
MW311.20 g/mol
LogP1.64
Rot. Bonds2

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

[(1R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid (PubChem CID 155888025) has the molecular formula C10H15BrO4S and a molecular weight of 311.20 g/mol. Its IUPAC name is [(1R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid.

Molecular Properties

Compound Name[(1R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid
PubChem CID155888025
Molecular FormulaC10H15BrO4S
Molecular Weight311.20 g/mol
Exact Mass309.99
IUPAC Name[(1R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid
SMILESC[C@]12CCC(C(Br)C1=O)[C@@]2(C)CS(=O)(=O)O
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+/m0/s1
InChIKeyMFEDKMBNKNOUPA-CPTYRYLOSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The IUPAC name of [(1R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid (CID 155888025) is [(1R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid.
What is the SMILES notation for [(1R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The canonical SMILES for [(1R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid is C[C@]12CCC(C(Br)C1=O)[C@@]2(C)CS(=O)(=O)O.
What is the InChIKey of [(1R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The InChIKey is MFEDKMBNKNOUPA-CPTYRYLOSA-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+/m0/s1.
What are the key properties of [(1R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
[(1R,7R)-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,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid is sourced from PubChem (CID 155888025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).