6-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-6-oxohexanoic acid

C26H32O8S — CID 54293706

IUPAC6-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-6-oxohexanoic acid
SMILESCCCc1c(OCCCS(=O)(=O)c2ccc(C(=O)CCCCC(=O)O)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C26H32O8S/c1-3-7-22-24(15-14-21(18(2)27)26(22)31)34-16-6-17-35(32,33)20-12-10-19(11-13-20)23(28)8-4-5-9-25(29)30/h10-15,31H,3-9,16-17H2,1-2H3,(H,29,30)
InChIKeyRZHLPXCWZXRTEC-UHFFFAOYSA-N
MW504.60 g/mol
LogP4.62
Rot. Bonds15

About 6-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-6-oxohexanoic acid

6-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-6-oxohexanoic acid (PubChem CID 54293706) has the molecular formula C26H32O8S and a molecular weight of 504.60 g/mol. Its IUPAC name is 6-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-6-oxohexanoic acid
PubChem CID54293706
Molecular FormulaC26H32O8S
Molecular Weight504.60 g/mol
Exact Mass504.18
IUPAC Name6-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-6-oxohexanoic acid
SMILESCCCc1c(OCCCS(=O)(=O)c2ccc(C(=O)CCCCC(=O)O)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C26H32O8S/c1-3-7-22-24(15-14-21(18(2)27)26(22)31)34-16-6-17-35(32,33)20-12-10-19(11-13-20)23(28)8-4-5-9-25(29)30/h10-15,31H,3-9,16-17H2,1-2H3,(H,29,30)
InChIKeyRZHLPXCWZXRTEC-UHFFFAOYSA-N
XLogP4.62
TPSA135.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 6-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-6-oxohexanoic acid?
The IUPAC name of 6-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-6-oxohexanoic acid (CID 54293706) is 6-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-6-oxohexanoic acid.
What is the SMILES notation for 6-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-6-oxohexanoic acid?
The canonical SMILES for 6-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-6-oxohexanoic acid is CCCc1c(OCCCS(=O)(=O)c2ccc(C(=O)CCCCC(=O)O)cc2)ccc(C(C)=O)c1O.
What is the InChIKey of 6-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-6-oxohexanoic acid?
The InChIKey is RZHLPXCWZXRTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O8S/c1-3-7-22-24(15-14-21(18(2)27)26(22)31)34-16-6-17-35(32,33)20-12-10-19(11-13-20)23(28)8-4-5-9-25(29)30/h10-15,31H,3-9,16-17H2,1-2H3,(H,29,30).
What are the key properties of 6-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-6-oxohexanoic acid?
6-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-6-oxohexanoic acid has a molecular weight of 504.60 g/mol, XLogP of 4.62, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-6-oxohexanoic acid is sourced from PubChem (CID 54293706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).