[3-[4-(benzenesulfonyl)-2-fluorophenoxy]-5-methylphenyl] acetate

C21H17FO5S — CID 90723689

IUPAC[3-[4-(benzenesulfonyl)-2-fluorophenoxy]-5-methylphenyl] acetate
SMILESCC(=O)Oc1cc(C)cc(Oc2ccc(S(=O)(=O)c3ccccc3)cc2F)c1
InChIInChI=1S/C21H17FO5S/c1-14-10-16(26-15(2)23)12-17(11-14)27-21-9-8-19(13-20(21)22)28(24,25)18-6-4-3-5-7-18/h3-13H,1-2H3
InChIKeyLMCDNMZCSUVXNN-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.68
Rot. Bonds5

About [3-[4-(benzenesulfonyl)-2-fluorophenoxy]-5-methylphenyl] acetate

[3-[4-(benzenesulfonyl)-2-fluorophenoxy]-5-methylphenyl] acetate (PubChem CID 90723689) has the molecular formula C21H17FO5S and a molecular weight of 400.43 g/mol. Its IUPAC name is [3-[4-(benzenesulfonyl)-2-fluorophenoxy]-5-methylphenyl] acetate.

Molecular Properties

Compound Name[3-[4-(benzenesulfonyl)-2-fluorophenoxy]-5-methylphenyl] acetate
PubChem CID90723689
Molecular FormulaC21H17FO5S
Molecular Weight400.43 g/mol
Exact Mass400.08
IUPAC Name[3-[4-(benzenesulfonyl)-2-fluorophenoxy]-5-methylphenyl] acetate
SMILESCC(=O)Oc1cc(C)cc(Oc2ccc(S(=O)(=O)c3ccccc3)cc2F)c1
InChIInChI=1S/C21H17FO5S/c1-14-10-16(26-15(2)23)12-17(11-14)27-21-9-8-19(13-20(21)22)28(24,25)18-6-4-3-5-7-18/h3-13H,1-2H3
InChIKeyLMCDNMZCSUVXNN-UHFFFAOYSA-N
XLogP4.68
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(benzenesulfonyl)-2-fluorophenoxy]-5-methylphenyl] acetate?
The IUPAC name of [3-[4-(benzenesulfonyl)-2-fluorophenoxy]-5-methylphenyl] acetate (CID 90723689) is [3-[4-(benzenesulfonyl)-2-fluorophenoxy]-5-methylphenyl] acetate.
What is the SMILES notation for [3-[4-(benzenesulfonyl)-2-fluorophenoxy]-5-methylphenyl] acetate?
The canonical SMILES for [3-[4-(benzenesulfonyl)-2-fluorophenoxy]-5-methylphenyl] acetate is CC(=O)Oc1cc(C)cc(Oc2ccc(S(=O)(=O)c3ccccc3)cc2F)c1.
What is the InChIKey of [3-[4-(benzenesulfonyl)-2-fluorophenoxy]-5-methylphenyl] acetate?
The InChIKey is LMCDNMZCSUVXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FO5S/c1-14-10-16(26-15(2)23)12-17(11-14)27-21-9-8-19(13-20(21)22)28(24,25)18-6-4-3-5-7-18/h3-13H,1-2H3.
What are the key properties of [3-[4-(benzenesulfonyl)-2-fluorophenoxy]-5-methylphenyl] acetate?
[3-[4-(benzenesulfonyl)-2-fluorophenoxy]-5-methylphenyl] acetate has a molecular weight of 400.43 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(benzenesulfonyl)-2-fluorophenoxy]-5-methylphenyl] acetate is sourced from PubChem (CID 90723689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).