(8R,12S)-13-(4-fluorophenoxy)-12-hydroxy-8-methylsulfonyltridecanoic acid

C20H31FO6S — CID 129387928

IUPAC(8R,12S)-13-(4-fluorophenoxy)-12-hydroxy-8-methylsulfonyltridecanoic acid
SMILESCS(=O)(=O)[C@H](CCCCCCC(=O)O)CCC[C@H](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)/t17-,19+/m0/s1
InChIKeyBLULZTBNCMRZRI-PKOBYXMFSA-N
MW418.53 g/mol
LogP3.57
Rot. Bonds15

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

(8R,12S)-13-(4-fluorophenoxy)-12-hydroxy-8-methylsulfonyltridecanoic acid (PubChem CID 129387928) has the molecular formula C20H31FO6S and a molecular weight of 418.53 g/mol. Its IUPAC name is (8R,12S)-13-(4-fluorophenoxy)-12-hydroxy-8-methylsulfonyltridecanoic acid.

Molecular Properties

Compound Name(8R,12S)-13-(4-fluorophenoxy)-12-hydroxy-8-methylsulfonyltridecanoic acid
PubChem CID129387928
Molecular FormulaC20H31FO6S
Molecular Weight418.53 g/mol
Exact Mass418.18
IUPAC Name(8R,12S)-13-(4-fluorophenoxy)-12-hydroxy-8-methylsulfonyltridecanoic acid
SMILESCS(=O)(=O)[C@H](CCCCCCC(=O)O)CCC[C@H](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)/t17-,19+/m0/s1
InChIKeyBLULZTBNCMRZRI-PKOBYXMFSA-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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Related Compounds

7-[[5-(4-fluorophenoxy)-4-hydroxypentyl]-methylsulfonylamino]hept-5-ynoic acid
CID 21401588
(2R,3R,12R)-13-(4-fluorophenoxy)tridecane-2,3,12-triol
CID 141205651
9-(4-fluorophenoxy)nonanoic acid
CID 66875133
4-(4-fluorophenoxy)-3-hydroxybutanoic acid
CID 22564574
8-acetyl-13-(2-fluorophenoxy)-12-hydroxytridecanoic acid
CID 22759250
7-[(3Z)-2-[4-(4-fluorophenoxy)-3-hydroxybutyl]-5-hydroxy-3-hydroxyiminocyclopentyl]heptanoic acid
CID 22970236
1,3-bis(4-fluorophenoxy)propan-2-ol
CID 109412822
4-[2-(4-fluorophenoxy)ethyl-propan-2-ylamino]butanoic acid
CID 60833954
4-[[(3aR,4R,5R,6aS)-4-[4-(4-fluorophenoxy)-3-hydroxybutyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]butanoic acid
CID 22828976
(2S)-5-(benzenesulfonyl)-1-(4-fluorophenoxy)hexan-2-ol
CID 59048736
8-acetyl-13-(3-acetylphenoxy)-12-hydroxytridecanoic acid
CID 22759273
N-[2-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]methanesulfonamide
CID 60909620

Frequently Asked Questions

What is the IUPAC name of (8R,12S)-13-(4-fluorophenoxy)-12-hydroxy-8-methylsulfonyltridecanoic acid?
The IUPAC name of (8R,12S)-13-(4-fluorophenoxy)-12-hydroxy-8-methylsulfonyltridecanoic acid (CID 129387928) is (8R,12S)-13-(4-fluorophenoxy)-12-hydroxy-8-methylsulfonyltridecanoic acid.
What is the SMILES notation for (8R,12S)-13-(4-fluorophenoxy)-12-hydroxy-8-methylsulfonyltridecanoic acid?
The canonical SMILES for (8R,12S)-13-(4-fluorophenoxy)-12-hydroxy-8-methylsulfonyltridecanoic acid is CS(=O)(=O)[C@H](CCCCCCC(=O)O)CCC[C@H](O)COc1ccc(F)cc1.
What is the InChIKey of (8R,12S)-13-(4-fluorophenoxy)-12-hydroxy-8-methylsulfonyltridecanoic acid?
The InChIKey is BLULZTBNCMRZRI-PKOBYXMFSA-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)/t17-,19+/m0/s1.
What are the key properties of (8R,12S)-13-(4-fluorophenoxy)-12-hydroxy-8-methylsulfonyltridecanoic acid?
(8R,12S)-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 (8R,12S)-13-(4-fluorophenoxy)-12-hydroxy-8-methylsulfonyltridecanoic acid is sourced from PubChem (CID 129387928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).