4-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]sulfinylbenzoic acid

C25H24O6S — CID 68538290

IUPAC4-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]sulfinylbenzoic acid
SMILESCCCc1c(COc2ccc(S(=O)c3ccc(C(=O)O)cc3)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C25H24O6S/c1-3-4-23-18(7-14-22(16(2)26)24(23)27)15-31-19-8-12-21(13-9-19)32(30)20-10-5-17(6-11-20)25(28)29/h5-14,27H,3-4,15H2,1-2H3,(H,28,29)
InChIKeyWGYYODZDOGOJSC-UHFFFAOYSA-N
MW452.53 g/mol
LogP4.99
Rot. Bonds9

About 4-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]sulfinylbenzoic acid

4-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]sulfinylbenzoic acid (PubChem CID 68538290) has the molecular formula C25H24O6S and a molecular weight of 452.53 g/mol. Its IUPAC name is 4-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]sulfinylbenzoic acid.

Molecular Properties

Compound Name4-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]sulfinylbenzoic acid
PubChem CID68538290
Molecular FormulaC25H24O6S
Molecular Weight452.53 g/mol
Exact Mass452.13
IUPAC Name4-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]sulfinylbenzoic acid
SMILESCCCc1c(COc2ccc(S(=O)c3ccc(C(=O)O)cc3)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C25H24O6S/c1-3-4-23-18(7-14-22(16(2)26)24(23)27)15-31-19-8-12-21(13-9-19)32(30)20-10-5-17(6-11-20)25(28)29/h5-14,27H,3-4,15H2,1-2H3,(H,28,29)
InChIKeyWGYYODZDOGOJSC-UHFFFAOYSA-N
XLogP4.99
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]sulfinylbenzoic acid?
The IUPAC name of 4-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]sulfinylbenzoic acid (CID 68538290) is 4-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]sulfinylbenzoic acid.
What is the SMILES notation for 4-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]sulfinylbenzoic acid?
The canonical SMILES for 4-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]sulfinylbenzoic acid is CCCc1c(COc2ccc(S(=O)c3ccc(C(=O)O)cc3)cc2)ccc(C(C)=O)c1O.
What is the InChIKey of 4-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]sulfinylbenzoic acid?
The InChIKey is WGYYODZDOGOJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O6S/c1-3-4-23-18(7-14-22(16(2)26)24(23)27)15-31-19-8-12-21(13-9-19)32(30)20-10-5-17(6-11-20)25(28)29/h5-14,27H,3-4,15H2,1-2H3,(H,28,29).
What are the key properties of 4-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]sulfinylbenzoic acid?
4-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]sulfinylbenzoic acid has a molecular weight of 452.53 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]sulfinylbenzoic acid is sourced from PubChem (CID 68538290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).