[3-[4-(4-fluorophenyl)phenyl]-3-hydroxybutyl] benzenesulfonate

C22H21FO4S — CID 21396533

IUPAC[3-[4-(4-fluorophenyl)phenyl]-3-hydroxybutyl] benzenesulfonate
SMILESCC(O)(CCOS(=O)(=O)c1ccccc1)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H21FO4S/c1-22(24,15-16-27-28(25,26)21-5-3-2-4-6-21)19-11-7-17(8-12-19)18-9-13-20(23)14-10-18/h2-14,24H,15-16H2,1H3
InChIKeyGEKFUBBZCZKSNS-UHFFFAOYSA-N
MW400.47 g/mol
LogP4.50
Rot. Bonds7

About [3-[4-(4-fluorophenyl)phenyl]-3-hydroxybutyl] benzenesulfonate

[3-[4-(4-fluorophenyl)phenyl]-3-hydroxybutyl] benzenesulfonate (PubChem CID 21396533) has the molecular formula C22H21FO4S and a molecular weight of 400.47 g/mol. Its IUPAC name is [3-[4-(4-fluorophenyl)phenyl]-3-hydroxybutyl] benzenesulfonate.

Molecular Properties

Compound Name[3-[4-(4-fluorophenyl)phenyl]-3-hydroxybutyl] benzenesulfonate
PubChem CID21396533
Molecular FormulaC22H21FO4S
Molecular Weight400.47 g/mol
Exact Mass400.11
IUPAC Name[3-[4-(4-fluorophenyl)phenyl]-3-hydroxybutyl] benzenesulfonate
SMILESCC(O)(CCOS(=O)(=O)c1ccccc1)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H21FO4S/c1-22(24,15-16-27-28(25,26)21-5-3-2-4-6-21)19-11-7-17(8-12-19)18-9-13-20(23)14-10-18/h2-14,24H,15-16H2,1H3
InChIKeyGEKFUBBZCZKSNS-UHFFFAOYSA-N
XLogP4.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-(4-fluorophenyl)phenyl]-3-hydroxybutyl] benzenesulfonate?
The IUPAC name of [3-[4-(4-fluorophenyl)phenyl]-3-hydroxybutyl] benzenesulfonate (CID 21396533) is [3-[4-(4-fluorophenyl)phenyl]-3-hydroxybutyl] benzenesulfonate.
What is the SMILES notation for [3-[4-(4-fluorophenyl)phenyl]-3-hydroxybutyl] benzenesulfonate?
The canonical SMILES for [3-[4-(4-fluorophenyl)phenyl]-3-hydroxybutyl] benzenesulfonate is CC(O)(CCOS(=O)(=O)c1ccccc1)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of [3-[4-(4-fluorophenyl)phenyl]-3-hydroxybutyl] benzenesulfonate?
The InChIKey is GEKFUBBZCZKSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FO4S/c1-22(24,15-16-27-28(25,26)21-5-3-2-4-6-21)19-11-7-17(8-12-19)18-9-13-20(23)14-10-18/h2-14,24H,15-16H2,1H3.
What are the key properties of [3-[4-(4-fluorophenyl)phenyl]-3-hydroxybutyl] benzenesulfonate?
[3-[4-(4-fluorophenyl)phenyl]-3-hydroxybutyl] benzenesulfonate has a molecular weight of 400.47 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-fluorophenyl)phenyl]-3-hydroxybutyl] benzenesulfonate is sourced from PubChem (CID 21396533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).