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

C21H23FO7S — CID 19361981

IUPAC4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3-fluorobenzoic acid
SMILESCCCc1c(OCCCS(=O)(=O)c2ccc(C(=O)O)cc2F)ccc(C(C)=O)c1O
InChIInChI=1S/C21H23FO7S/c1-3-5-16-18(8-7-15(13(2)23)20(16)24)29-10-4-11-30(27,28)19-9-6-14(21(25)26)12-17(19)22/h6-9,12,24H,3-5,10-11H2,1-2H3,(H,25,26)
InChIKeyCRRXQPRJYUMMQL-UHFFFAOYSA-N
MW438.47 g/mol
LogP3.63
Rot. Bonds10

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

4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3-fluorobenzoic acid (PubChem CID 19361981) has the molecular formula C21H23FO7S and a molecular weight of 438.47 g/mol. Its IUPAC name is 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3-fluorobenzoic acid
PubChem CID19361981
Molecular FormulaC21H23FO7S
Molecular Weight438.47 g/mol
Exact Mass438.11
IUPAC Name4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3-fluorobenzoic acid
SMILESCCCc1c(OCCCS(=O)(=O)c2ccc(C(=O)O)cc2F)ccc(C(C)=O)c1O
InChIInChI=1S/C21H23FO7S/c1-3-5-16-18(8-7-15(13(2)23)20(16)24)29-10-4-11-30(27,28)19-9-6-14(21(25)26)12-17(19)22/h6-9,12,24H,3-5,10-11H2,1-2H3,(H,25,26)
InChIKeyCRRXQPRJYUMMQL-UHFFFAOYSA-N
XLogP3.63
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3-fluorobenzoic acid (CID 19361981) is 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3-fluorobenzoic acid is CCCc1c(OCCCS(=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)propylsulfonyl]-3-fluorobenzoic acid?
The InChIKey is CRRXQPRJYUMMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FO7S/c1-3-5-16-18(8-7-15(13(2)23)20(16)24)29-10-4-11-30(27,28)19-9-6-14(21(25)26)12-17(19)22/h6-9,12,24H,3-5,10-11H2,1-2H3,(H,25,26).
What are the key properties of 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3-fluorobenzoic acid?
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3-fluorobenzoic acid has a molecular weight of 438.47 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]-3-fluorobenzoic acid is sourced from PubChem (CID 19361981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).