[3-(benzenesulfonyloxy)-4,4,4-trifluoro-1-naphthalen-2-ylbutyl] benzoate

C27H21F3O5S — CID 90417791

IUPAC[3-(benzenesulfonyloxy)-4,4,4-trifluoro-1-naphthalen-2-ylbutyl] benzoate
SMILESO=C(OC(CC(OS(=O)(=O)c1ccccc1)C(F)(F)F)c1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C27H21F3O5S/c28-27(29,30)25(35-36(32,33)23-13-5-2-6-14-23)18-24(34-26(31)20-10-3-1-4-11-20)22-16-15-19-9-7-8-12-21(19)17-22/h1-17,24-25H,18H2
InChIKeyHKURIODUGDFVTL-UHFFFAOYSA-N
MW514.52 g/mol
LogP6.46
Rot. Bonds8

About [3-(benzenesulfonyloxy)-4,4,4-trifluoro-1-naphthalen-2-ylbutyl] benzoate

[3-(benzenesulfonyloxy)-4,4,4-trifluoro-1-naphthalen-2-ylbutyl] benzoate (PubChem CID 90417791) has the molecular formula C27H21F3O5S and a molecular weight of 514.52 g/mol. Its IUPAC name is [3-(benzenesulfonyloxy)-4,4,4-trifluoro-1-naphthalen-2-ylbutyl] benzoate.

Molecular Properties

Compound Name[3-(benzenesulfonyloxy)-4,4,4-trifluoro-1-naphthalen-2-ylbutyl] benzoate
PubChem CID90417791
Molecular FormulaC27H21F3O5S
Molecular Weight514.52 g/mol
Exact Mass514.11
IUPAC Name[3-(benzenesulfonyloxy)-4,4,4-trifluoro-1-naphthalen-2-ylbutyl] benzoate
SMILESO=C(OC(CC(OS(=O)(=O)c1ccccc1)C(F)(F)F)c1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C27H21F3O5S/c28-27(29,30)25(35-36(32,33)23-13-5-2-6-14-23)18-24(34-26(31)20-10-3-1-4-11-20)22-16-15-19-9-7-8-12-21(19)17-22/h1-17,24-25H,18H2
InChIKeyHKURIODUGDFVTL-UHFFFAOYSA-N
XLogP6.46
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.52
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonyloxy)-4,4,4-trifluoro-1-naphthalen-2-ylbutyl] benzoate?
The IUPAC name of [3-(benzenesulfonyloxy)-4,4,4-trifluoro-1-naphthalen-2-ylbutyl] benzoate (CID 90417791) is [3-(benzenesulfonyloxy)-4,4,4-trifluoro-1-naphthalen-2-ylbutyl] benzoate.
What is the SMILES notation for [3-(benzenesulfonyloxy)-4,4,4-trifluoro-1-naphthalen-2-ylbutyl] benzoate?
The canonical SMILES for [3-(benzenesulfonyloxy)-4,4,4-trifluoro-1-naphthalen-2-ylbutyl] benzoate is O=C(OC(CC(OS(=O)(=O)c1ccccc1)C(F)(F)F)c1ccc2ccccc2c1)c1ccccc1.
What is the InChIKey of [3-(benzenesulfonyloxy)-4,4,4-trifluoro-1-naphthalen-2-ylbutyl] benzoate?
The InChIKey is HKURIODUGDFVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3O5S/c28-27(29,30)25(35-36(32,33)23-13-5-2-6-14-23)18-24(34-26(31)20-10-3-1-4-11-20)22-16-15-19-9-7-8-12-21(19)17-22/h1-17,24-25H,18H2.
What are the key properties of [3-(benzenesulfonyloxy)-4,4,4-trifluoro-1-naphthalen-2-ylbutyl] benzoate?
[3-(benzenesulfonyloxy)-4,4,4-trifluoro-1-naphthalen-2-ylbutyl] benzoate has a molecular weight of 514.52 g/mol, XLogP of 6.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonyloxy)-4,4,4-trifluoro-1-naphthalen-2-ylbutyl] benzoate is sourced from PubChem (CID 90417791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).