Methyl 4-[(pentafluorophenoxy)sulfonyl]benzoate

HCID 57732203

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 1063733-45-8
Standard SMILES: COC(=O)c1ccc(S(=O)(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: ICGVYFMUSDXHMV-UHFFFAOYSA-N
Molecular formula: C14H7F5O5S
Average molar mass: 382.26 g/mol
Monoisotopic mass: 381.99343542

Names & identifiers

Preferred name: Methyl 4-[(pentafluorophenoxy)sulfonyl]benzoate
IUPAC: methyl 4-(2,3,4,5,6-pentafluorophenoxy)sulfonylbenzoate

Names & synonyms

Methyl 4-[(pentafluorophenoxy)sulfonyl]benzoateSCHEMBL3172096ICGVYFMUSDXHMV-UHFFFAOYSA-NDTXSID0011967391063733-45-8Methyl 4-[(2,3,4,5,6-pentafluorophenoxy)sulfonyl]benzoate

Database identifiers

CAS: 1063733-45-8
PubChem CID: 57732203
DTXSID: DTXSID001196739

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 78.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 10
Rotatable bonds: 5
Heavy atoms: 25
Formal charge: 0
Complexity: 559

Related reactions

5 records

New reaction record

HRID 401771As productuspto-grants-2014_06

HRID 401772As reactantuspto-grants-2014_06

HRID 1565265As productTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

HRID 1808192As productuspto-grants-2013_01

HRID 1808193As reactantuspto-grants-2013_01

Compound notes

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