sodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3-fluorophenyl]-4-hydroxy-3,3-dimethylbutanoate

C26H32FNaO6S — CID 67916628

IUPACsodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3-fluorophenyl]-4-hydroxy-3,3-dimethylbutanoate
SMILESCCCc1c(OCCCSc2ccc(C(O)C(C)(C)CC(=O)[O-])cc2F)ccc(C(C)=O)c1O.[Na+]
InChIInChI=1S/C26H33FO6S.Na/c1-5-7-19-21(10-9-18(16(2)28)24(19)31)33-12-6-13-34-22-11-8-17(14-20(22)27)25(32)26(3,4)15-23(29)30;/h8-11,14,25,31-32H,5-7,12-13,15H2,1-4H3,(H,29,30);/q;+1/p-1
InChIKeyANQHFCFPHDBHDF-UHFFFAOYSA-M
MW514.59 g/mol
LogP1.45
Rot. Bonds13

About sodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3-fluorophenyl]-4-hydroxy-3,3-dimethylbutanoate

sodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3-fluorophenyl]-4-hydroxy-3,3-dimethylbutanoate (PubChem CID 67916628) has the molecular formula C26H32FNaO6S and a molecular weight of 514.59 g/mol. Its IUPAC name is sodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3-fluorophenyl]-4-hydroxy-3,3-dimethylbutanoate.

Molecular Properties

Compound Namesodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3-fluorophenyl]-4-hydroxy-3,3-dimethylbutanoate
PubChem CID67916628
Molecular FormulaC26H32FNaO6S
Molecular Weight514.59 g/mol
Exact Mass514.18
IUPAC Namesodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3-fluorophenyl]-4-hydroxy-3,3-dimethylbutanoate
SMILESCCCc1c(OCCCSc2ccc(C(O)C(C)(C)CC(=O)[O-])cc2F)ccc(C(C)=O)c1O.[Na+]
InChIInChI=1S/C26H33FO6S.Na/c1-5-7-19-21(10-9-18(16(2)28)24(19)31)33-12-6-13-34-22-11-8-17(14-20(22)27)25(32)26(3,4)15-23(29)30;/h8-11,14,25,31-32H,5-7,12-13,15H2,1-4H3,(H,29,30);/q;+1/p-1
InChIKeyANQHFCFPHDBHDF-UHFFFAOYSA-M
XLogP1.45
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 51.45
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 sodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3-fluorophenyl]-4-hydroxy-3,3-dimethylbutanoate?
The IUPAC name of sodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3-fluorophenyl]-4-hydroxy-3,3-dimethylbutanoate (CID 67916628) is sodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3-fluorophenyl]-4-hydroxy-3,3-dimethylbutanoate.
What is the SMILES notation for sodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3-fluorophenyl]-4-hydroxy-3,3-dimethylbutanoate?
The canonical SMILES for sodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3-fluorophenyl]-4-hydroxy-3,3-dimethylbutanoate is CCCc1c(OCCCSc2ccc(C(O)C(C)(C)CC(=O)[O-])cc2F)ccc(C(C)=O)c1O.[Na+].
What is the InChIKey of sodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3-fluorophenyl]-4-hydroxy-3,3-dimethylbutanoate?
The InChIKey is ANQHFCFPHDBHDF-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H33FO6S.Na/c1-5-7-19-21(10-9-18(16(2)28)24(19)31)33-12-6-13-34-22-11-8-17(14-20(22)27)25(32)26(3,4)15-23(29)30;/h8-11,14,25,31-32H,5-7,12-13,15H2,1-4H3,(H,29,30);/q;+1/p-1.
What are the key properties of sodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3-fluorophenyl]-4-hydroxy-3,3-dimethylbutanoate?
sodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3-fluorophenyl]-4-hydroxy-3,3-dimethylbutanoate has a molecular weight of 514.59 g/mol, XLogP of 1.45, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3-fluorophenyl]-4-hydroxy-3,3-dimethylbutanoate is sourced from PubChem (CID 67916628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).