[(1S)-5-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;hydrate

C10H17BrO5S — CID 133124490

IUPAC[(1S)-5-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;hydrate
SMILESCC1(C)C2CC(=O)[C@]1(CS(=O)(=O)O)CC2Br.O
InChIInChI=1S/C10H15BrO4S.H2O/c1-9(2)6-3-8(12)10(9,4-7(6)11)5-16(13,14)15;/h6-7H,3-5H2,1-2H3,(H,13,14,15);1H2/t6?,7?,10-;/m1./s1
InChIKeyIPKWRBMRQCDUBL-KUZQZCPWSA-N
MW329.21 g/mol
LogP0.82
Rot. Bonds2

About [(1S)-5-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;hydrate

[(1S)-5-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;hydrate (PubChem CID 133124490) has the molecular formula C10H17BrO5S and a molecular weight of 329.21 g/mol. Its IUPAC name is [(1S)-5-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;hydrate.

Molecular Properties

Compound Name[(1S)-5-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;hydrate
PubChem CID133124490
Molecular FormulaC10H17BrO5S
Molecular Weight329.21 g/mol
Exact Mass328.00
IUPAC Name[(1S)-5-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;hydrate
SMILESCC1(C)C2CC(=O)[C@]1(CS(=O)(=O)O)CC2Br.O
InChIInChI=1S/C10H15BrO4S.H2O/c1-9(2)6-3-8(12)10(9,4-7(6)11)5-16(13,14)15;/h6-7H,3-5H2,1-2H3,(H,13,14,15);1H2/t6?,7?,10-;/m1./s1
InChIKeyIPKWRBMRQCDUBL-KUZQZCPWSA-N
XLogP0.82
TPSA102.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 50.82
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
CID 163901773
CID 163901773
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;oxalic acid
CID 87418219
[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;piperazine
CID 12740712
bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);piperazine
CID 12744169
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;pyrrolidine-2,5-dione
CID 87495462
[3-bromo-7-(fluoromethyl)-7-methyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 170691244
[(1S)-1,2,2,3-tetramethyl-5-oxocyclopentyl]methanesulfonic acid
CID 167276845
(5,5-dimethyl-6-oxo-1-bicyclo[2.1.1]hexanyl)methanesulfonic acid
CID 148551868
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;N-hydroxyformamide
CID 159737319
(7,7-diethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
CID 87760228
benzoic acid;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
CID 161349813

Frequently Asked Questions

What is the IUPAC name of [(1S)-5-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;hydrate?
The IUPAC name of [(1S)-5-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;hydrate (CID 133124490) is [(1S)-5-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;hydrate.
What is the SMILES notation for [(1S)-5-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;hydrate?
The canonical SMILES for [(1S)-5-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;hydrate is CC1(C)C2CC(=O)[C@]1(CS(=O)(=O)O)CC2Br.O.
What is the InChIKey of [(1S)-5-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;hydrate?
The InChIKey is IPKWRBMRQCDUBL-KUZQZCPWSA-N. The full InChI is InChI=1S/C10H15BrO4S.H2O/c1-9(2)6-3-8(12)10(9,4-7(6)11)5-16(13,14)15;/h6-7H,3-5H2,1-2H3,(H,13,14,15);1H2/t6?,7?,10-;/m1./s1.
What are the key properties of [(1S)-5-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;hydrate?
[(1S)-5-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;hydrate has a molecular weight of 329.21 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-5-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;hydrate is sourced from PubChem (CID 133124490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).