4-Toluenesulfonic acid 4,4,4-trifluoro-3-hydroxybutyl ester (HCID 10108692)

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Basic information

Standard SMILES: Cc1ccc(S(=O)(=O)OCCC(O)C(F)(F)F)cc1
InChIKey: OJNYFPDUUFJQBL-UHFFFAOYSA-N
Molecular formula: C11H13F3O4S
Average molar mass: 298.28 g/mol

Names & identifiers

Preferred name: 4-Toluenesulfonic acid 4,4,4-trifluoro-3-hydroxybutyl ester
IUPAC: (4,4,4-trifluoro-3-hydroxybutyl) 4-methylbenzenesulfonate

Names & synonyms

4-toluenesulfonic acid 4,4,4-trifluoro-3-hydroxybutyl ester(3S)-4,4,4-trifluoro-1-(4-methylbenzenesulfonate)-1,3-Butanediol(3R)-4,4,4-trifluoro-1-(4-methylbenzenesulfonate)-1,3-ButanediolSCHEMBL2988215DB-063101DB-065160

Database identifiers

PubChem CID: 10108692

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 72 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 5
Heavy atoms: 19
Formal charge: 0
Complexity: 366

Related reactions

4 records

New reaction record

HRID 138157As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 679971As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 1243615As reactantuspto-grants-2006_10

HRID 2132524As reactantTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

Compound notes

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