2-bromobenzenediazonium;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate

C16H19BrN2O4S — CID 71623114

IUPAC2-bromobenzenediazonium;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
SMILESCC1(C)[C@H]2CC[C@]1(CS(=O)(=O)[O-])C(=O)C2.N#[N+]c1ccccc1Br
InChIInChI=1S/C10H16O4S.C6H4BrN2/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;7-5-3-1-2-4-6(5)9-8/h7H,3-6H2,1-2H3,(H,12,13,14);1-4H/q;+1/p-1/t7-,10-;/m0./s1
InChIKeyGOJOPSFBMHLSJZ-YUWZRIFDSA-M
MW415.31 g/mol
LogP3.86
Rot. Bonds2

About 2-bromobenzenediazonium;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate

2-bromobenzenediazonium;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate (PubChem CID 71623114) has the molecular formula C16H19BrN2O4S and a molecular weight of 415.31 g/mol. Its IUPAC name is 2-bromobenzenediazonium;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate.

Molecular Properties

Compound Name2-bromobenzenediazonium;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
PubChem CID71623114
Molecular FormulaC16H19BrN2O4S
Molecular Weight415.31 g/mol
Exact Mass414.02
IUPAC Name2-bromobenzenediazonium;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
SMILESCC1(C)[C@H]2CC[C@]1(CS(=O)(=O)[O-])C(=O)C2.N#[N+]c1ccccc1Br
InChIInChI=1S/C10H16O4S.C6H4BrN2/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;7-5-3-1-2-4-6(5)9-8/h7H,3-6H2,1-2H3,(H,12,13,14);1-4H/q;+1/p-1/t7-,10-;/m0./s1
InChIKeyGOJOPSFBMHLSJZ-YUWZRIFDSA-M
XLogP3.86
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.31
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-bromobenzenediazonium;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetramethylazanium
CID 87130560
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;piperazine
CID 25085712
bis(diaminomethylidene(methyl)azanium);bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate)
CID 139195210
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-fluorophenyl)-diphenylsulfanium
CID 23114472
bis(4-fluorophenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 23114451
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-nitrophenyl)-phenyliodanium
CID 22389813
[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;dipropylazanium
CID 139201811
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-(2-phenylsulfanylphenyl)sulfanium
CID 87901251
bis(4-butylphenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 22599126
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;(4-dodecylphenyl)-diphenylsulfanium
CID 159051016
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;ethyl(triphenyl)-λ4-sulfane
CID 174661035
1-(2-bromophenyl)-1-[2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]phenyl]urea
CID 174470796

Frequently Asked Questions

What is the IUPAC name of 2-bromobenzenediazonium;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?
The IUPAC name of 2-bromobenzenediazonium;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate (CID 71623114) is 2-bromobenzenediazonium;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate.
What is the SMILES notation for 2-bromobenzenediazonium;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?
The canonical SMILES for 2-bromobenzenediazonium;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate is CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)[O-])C(=O)C2.N#[N+]c1ccccc1Br.
What is the InChIKey of 2-bromobenzenediazonium;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?
The InChIKey is GOJOPSFBMHLSJZ-YUWZRIFDSA-M. The full InChI is InChI=1S/C10H16O4S.C6H4BrN2/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;7-5-3-1-2-4-6(5)9-8/h7H,3-6H2,1-2H3,(H,12,13,14);1-4H/q;+1/p-1/t7-,10-;/m0./s1.
What are the key properties of 2-bromobenzenediazonium;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate?
2-bromobenzenediazonium;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate has a molecular weight of 415.31 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromobenzenediazonium;[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate is sourced from PubChem (CID 71623114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).