13-(4-fluorophenoxy)-12-hydroxy-8-methylsulfonyltridecanoic acid

C20H31FO6S — CID 21317578

IUPAC13-(4-fluorophenoxy)-12-hydroxy-8-methylsulfonyltridecanoic acid
SMILESCS(=O)(=O)C(CCCCCCC(=O)O)CCCC(O)COc1ccc(F)cc1
InChIInChI=1S/C20H31FO6S/c1-28(25,26)19(8-4-2-3-5-10-20(23)24)9-6-7-17(22)15-27-18-13-11-16(21)12-14-18/h11-14,17,19,22H,2-10,15H2,1H3,(H,23,24)
InChIKeyBLULZTBNCMRZRI-UHFFFAOYSA-N
MW418.53 g/mol
LogP3.57
Rot. Bonds15

About 13-(4-fluorophenoxy)-12-hydroxy-8-methylsulfonyltridecanoic acid

13-(4-fluorophenoxy)-12-hydroxy-8-methylsulfonyltridecanoic acid (PubChem CID 21317578) has the molecular formula C20H31FO6S and a molecular weight of 418.53 g/mol. Its IUPAC name is 13-(4-fluorophenoxy)-12-hydroxy-8-methylsulfonyltridecanoic acid.

Molecular Properties

Compound Name13-(4-fluorophenoxy)-12-hydroxy-8-methylsulfonyltridecanoic acid
PubChem CID21317578
Molecular FormulaC20H31FO6S
Molecular Weight418.53 g/mol
Exact Mass418.18
IUPAC Name13-(4-fluorophenoxy)-12-hydroxy-8-methylsulfonyltridecanoic acid
SMILESCS(=O)(=O)C(CCCCCCC(=O)O)CCCC(O)COc1ccc(F)cc1
InChIInChI=1S/C20H31FO6S/c1-28(25,26)19(8-4-2-3-5-10-20(23)24)9-6-7-17(22)15-27-18-13-11-16(21)12-14-18/h11-14,17,19,22H,2-10,15H2,1H3,(H,23,24)
InChIKeyBLULZTBNCMRZRI-UHFFFAOYSA-N
XLogP3.57
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-(4-fluorophenoxy)-12-hydroxy-8-methylsulfonyltridecanoic acid?
The IUPAC name of 13-(4-fluorophenoxy)-12-hydroxy-8-methylsulfonyltridecanoic acid (CID 21317578) is 13-(4-fluorophenoxy)-12-hydroxy-8-methylsulfonyltridecanoic acid.
What is the SMILES notation for 13-(4-fluorophenoxy)-12-hydroxy-8-methylsulfonyltridecanoic acid?
The canonical SMILES for 13-(4-fluorophenoxy)-12-hydroxy-8-methylsulfonyltridecanoic acid is CS(=O)(=O)C(CCCCCCC(=O)O)CCCC(O)COc1ccc(F)cc1.
What is the InChIKey of 13-(4-fluorophenoxy)-12-hydroxy-8-methylsulfonyltridecanoic acid?
The InChIKey is BLULZTBNCMRZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FO6S/c1-28(25,26)19(8-4-2-3-5-10-20(23)24)9-6-7-17(22)15-27-18-13-11-16(21)12-14-18/h11-14,17,19,22H,2-10,15H2,1H3,(H,23,24).
What are the key properties of 13-(4-fluorophenoxy)-12-hydroxy-8-methylsulfonyltridecanoic acid?
13-(4-fluorophenoxy)-12-hydroxy-8-methylsulfonyltridecanoic acid has a molecular weight of 418.53 g/mol, XLogP of 3.57, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-fluorophenoxy)-12-hydroxy-8-methylsulfonyltridecanoic acid is sourced from PubChem (CID 21317578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).