4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-3-fluorobenzoic acid

C21H23FO8S — CID 19361979

IUPAC4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-3-fluorobenzoic acid
SMILESCCCc1c(OCC(O)CS(=O)(=O)c2ccc(C(=O)O)cc2F)ccc(C(C)=O)c1O
InChIInChI=1S/C21H23FO8S/c1-3-4-16-18(7-6-15(12(2)23)20(16)25)30-10-14(24)11-31(28,29)19-8-5-13(21(26)27)9-17(19)22/h5-9,14,24-25H,3-4,10-11H2,1-2H3,(H,26,27)
InChIKeyNFMICUAMAOKKHN-UHFFFAOYSA-N
MW454.47 g/mol
LogP2.60
Rot. Bonds10

About 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-3-fluorobenzoic acid

4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-3-fluorobenzoic acid (PubChem CID 19361979) has the molecular formula C21H23FO8S and a molecular weight of 454.47 g/mol. Its IUPAC name is 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-3-fluorobenzoic acid
PubChem CID19361979
Molecular FormulaC21H23FO8S
Molecular Weight454.47 g/mol
Exact Mass454.11
IUPAC Name4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-3-fluorobenzoic acid
SMILESCCCc1c(OCC(O)CS(=O)(=O)c2ccc(C(=O)O)cc2F)ccc(C(C)=O)c1O
InChIInChI=1S/C21H23FO8S/c1-3-4-16-18(7-6-15(12(2)23)20(16)25)30-10-14(24)11-31(28,29)19-8-5-13(21(26)27)9-17(19)22/h5-9,14,24-25H,3-4,10-11H2,1-2H3,(H,26,27)
InChIKeyNFMICUAMAOKKHN-UHFFFAOYSA-N
XLogP2.60
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-3-fluorobenzoic acid?
The IUPAC name of 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-3-fluorobenzoic acid (CID 19361979) is 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-3-fluorobenzoic acid.
What is the SMILES notation for 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-3-fluorobenzoic acid is CCCc1c(OCC(O)CS(=O)(=O)c2ccc(C(=O)O)cc2F)ccc(C(C)=O)c1O.
What is the InChIKey of 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-3-fluorobenzoic acid?
The InChIKey is NFMICUAMAOKKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FO8S/c1-3-4-16-18(7-6-15(12(2)23)20(16)25)30-10-14(24)11-31(28,29)19-8-5-13(21(26)27)9-17(19)22/h5-9,14,24-25H,3-4,10-11H2,1-2H3,(H,26,27).
What are the key properties of 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-3-fluorobenzoic acid?
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-3-fluorobenzoic acid has a molecular weight of 454.47 g/mol, XLogP of 2.60, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-3-fluorobenzoic acid is sourced from PubChem (CID 19361979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).