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

C22H25FO8S — CID 19361975

IUPAC2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-2-fluorophenyl]acetic acid
SMILESCCCc1c(OCC(O)CS(=O)(=O)c2ccc(CC(=O)O)c(F)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C22H25FO8S/c1-3-4-18-20(8-7-17(13(2)24)22(18)28)31-11-15(25)12-32(29,30)16-6-5-14(9-21(26)27)19(23)10-16/h5-8,10,15,25,28H,3-4,9,11-12H2,1-2H3,(H,26,27)
InChIKeyMBVVPFIRCPAZMG-UHFFFAOYSA-N
MW468.50 g/mol
LogP2.53
Rot. Bonds11

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

2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-2-fluorophenyl]acetic acid (PubChem CID 19361975) has the molecular formula C22H25FO8S and a molecular weight of 468.50 g/mol. Its IUPAC name is 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-2-fluorophenyl]acetic acid
PubChem CID19361975
Molecular FormulaC22H25FO8S
Molecular Weight468.50 g/mol
Exact Mass468.13
IUPAC Name2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-2-fluorophenyl]acetic acid
SMILESCCCc1c(OCC(O)CS(=O)(=O)c2ccc(CC(=O)O)c(F)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C22H25FO8S/c1-3-4-18-20(8-7-17(13(2)24)22(18)28)31-11-15(25)12-32(29,30)16-6-5-14(9-21(26)27)19(23)10-16/h5-8,10,15,25,28H,3-4,9,11-12H2,1-2H3,(H,26,27)
InChIKeyMBVVPFIRCPAZMG-UHFFFAOYSA-N
XLogP2.53
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-2-fluorophenyl]acetic acid (CID 19361975) is 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-2-fluorophenyl]acetic acid is CCCc1c(OCC(O)CS(=O)(=O)c2ccc(CC(=O)O)c(F)c2)ccc(C(C)=O)c1O.
What is the InChIKey of 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-2-fluorophenyl]acetic acid?
The InChIKey is MBVVPFIRCPAZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FO8S/c1-3-4-18-20(8-7-17(13(2)24)22(18)28)31-11-15(25)12-32(29,30)16-6-5-14(9-21(26)27)19(23)10-16/h5-8,10,15,25,28H,3-4,9,11-12H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-2-fluorophenyl]acetic acid?
2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-2-fluorophenyl]acetic acid has a molecular weight of 468.50 g/mol, XLogP of 2.53, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-2-fluorophenyl]acetic acid is sourced from PubChem (CID 19361975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).