((1S,3S,4S)-3-Bromo-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl)methanesulfonic acid hydrate - ≥98% , CAS No.209736-59-4

CAS: 209736-59-4 Cat. No.: S192010 Molecular Weight: 329.21 EC Number: 679-204-2 PubChem CID: 71306285

GRADE & PURITY ≥98%

Synonyms

[(1S)-ENDO]-(+)-3-BROMO-10-CAMPHORSULFONIC ACID MONOHYDRATE | (1S)-(+)-3-Bromocamphor-10-sulfonic acid hydrate | ((1S,3S,4S)-3-bromo-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl)methanesulfonic acid hydrate | AT25353 | C10H17BrO5S | DS-11281 | ((1S,3S,4S)-

Storage

Room temperature

Shipped In

Normal

Overview

111122

Specifications

Synonyms

[(1S)-ENDO]-(+)-3-BROMO-10-CAMPHORSULFONIC ACID MONOHYDRATE | (1S)-(+)-3-Bromocamphor-10-sulfonic acid hydrate | ((1S, 3S, 4S)-3-bromo-7, 7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl)methanesulfonic acid hydrate | AT25353 | C10H17BrO5S | DS-11281 | ((1S, 3S, 4S)-

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1(C2CCC1(C(=O)C2Br)CS(=O)(=O)O)C.O
• IUPAC Name: [(1S,3S,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;hydrate
• InChIKey: RQZLIPHNDCFLPR-OFVIFIGMSA-N
• INCHI: 1S/C10H15BrO4S.H2O/c1-9(2)6-3-4-10(9,5-16(13,14)15)8(12)7(6)11;/h6-7H,3-5H2,1-2H3,(H,13,14,15);1H2/t6-,7+,10-;/m1./s1
• Isomeric SMILES: CC1([C@@H]2CC[C@]1(C(=O)[C@H]2Br)CS(=O)(=O)O)C.O
• PubChem CID: 71306285
• Molecular Weight: 329.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Bicyclic monoterpenoids
• Alternative Parents: Sulfonyls Organosulfonic acids Alpha-haloketones Alkanesulfonic acids Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Bornane monoterpenoid - Bicyclic monoterpenoid - Alpha-haloketone - Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Ketone - Alkyl bromide - Organosulfur compound - Organooxygen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Alkyl halide - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 329.210 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 327.998 Da
• Monoisotopic Mass: 327.998 Da
• Topological Polar Surface Area: 80.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 436.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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