3-(chlorosulfonyl)-5-fluorobenzoic acid - ≥97% , CAS No.912577-43-6

CAS: 912577-43-6 Cat. No.: C178164 Molecular Weight: 238.61 EC Number: 857-034-1

GRADE & PURITY ≥97%

Synonyms

MFCD09040949 | AKOS000122269 | SCHEMBL2009173 | AMY34783 | SB21527 | AS-53985 | GS3026 | EN300-01841 | QMIVFRSZWFNOFF-UHFFFAOYSA-N | 3-(chlorosulfonyl)-5-fluorobenzoic acid | 3-chlorosulfonyl-5-fluorobenzoic acid | 3-(chlorosulfonyl)-5-fluorobenzoicacid |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD09040949 | AKOS000122269 | SCHEMBL2009173 | AMY34783 | SB21527 | AS-53985 | GS3026 | EN300-01841 | QMIVFRSZWFNOFF-UHFFFAOYSA-N | 3-(chlorosulfonyl)-5-fluorobenzoic acid | 3-chlorosulfonyl-5-fluorobenzoic acid | 3-(chlorosulfonyl)-5-fluorobenzoicacid |

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C=C1F)S(=O)(=O)Cl)C(=O)O
• IUPAC Name: 3-chlorosulfonyl-5-fluorobenzoic acid
• InChIKey: QMIVFRSZWFNOFF-UHFFFAOYSA-N
• INCHI: 1S/C7H4ClFO4S/c8-14(12,13)6-2-4(7(10)11)1-5(9)3-6/h1-3H,(H,10,11)
• Isomeric SMILES: C1=C(C=C(C=C1F)S(=O)(=O)Cl)C(=O)O
• Molecular Weight: 238.61
• Reaxy-Rn: 15592889
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15592889&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonyl compounds
        • Level5 Benzenesulfonyl halides
          • Level6 Benzenesulfonyl chlorides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Benzenesulfonyl halides
• Direct Parent: Benzenesulfonyl chlorides
• Alternative Parents: Halobenzoic acids 3-halobenzoic acids Benzoic acids Benzoyl derivatives Fluorobenzenes Aryl fluorides Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Carboxylic acids Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl chloride - Halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Sulfonyl halide - Sulfonyl - Carboxylic acid derivative - Carboxylic acid - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organofluoride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonyl chlorides. These are aromatic compounds containing a benzenesulfonyl group, where the sulfonyl moiety is singly boned to a chloride atom.
• 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: 238.620 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 237.95 Da
• Monoisotopic Mass: 237.95 Da
• Topological Polar Surface Area: 79.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 323.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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: 1