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

C26H33NaO6S — CID 23663600

IUPACsodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3,3-dimethylbutanoate
SMILESCCCc1c(OCCCSc2ccc(C(O)C(C)(C)CC(=O)[O-])cc2)ccc(C(C)=O)c1O.[Na+]
InChIInChI=1S/C26H34O6S.Na/c1-5-7-21-22(13-12-20(17(2)27)24(21)30)32-14-6-15-33-19-10-8-18(9-11-19)25(31)26(3,4)16-23(28)29;/h8-13,25,30-31H,5-7,14-16H2,1-4H3,(H,28,29);/q;+1/p-1
InChIKeyYTMRGTHLBBABFL-UHFFFAOYSA-M
MW496.60 g/mol
LogP1.31
Rot. Bonds13

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

sodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3,3-dimethylbutanoate (PubChem CID 23663600) has the molecular formula C26H33NaO6S and a molecular weight of 496.60 g/mol. Its IUPAC name is sodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3,3-dimethylbutanoate.

Molecular Properties

Compound Namesodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3,3-dimethylbutanoate
PubChem CID23663600
Molecular FormulaC26H33NaO6S
Molecular Weight496.60 g/mol
Exact Mass496.19
IUPAC Namesodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3,3-dimethylbutanoate
SMILESCCCc1c(OCCCSc2ccc(C(O)C(C)(C)CC(=O)[O-])cc2)ccc(C(C)=O)c1O.[Na+]
InChIInChI=1S/C26H34O6S.Na/c1-5-7-21-22(13-12-20(17(2)27)24(21)30)32-14-6-15-33-19-10-8-18(9-11-19)25(31)26(3,4)16-23(28)29;/h8-13,25,30-31H,5-7,14-16H2,1-4H3,(H,28,29);/q;+1/p-1
InChIKeyYTMRGTHLBBABFL-UHFFFAOYSA-M
XLogP1.31
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 51.31
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]phenyl]-4-hydroxy-3,3-dimethylbutanoate?
The IUPAC name of sodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3,3-dimethylbutanoate (CID 23663600) is sodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3,3-dimethylbutanoate.
What is the SMILES notation for sodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3,3-dimethylbutanoate?
The canonical SMILES for sodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3,3-dimethylbutanoate is CCCc1c(OCCCSc2ccc(C(O)C(C)(C)CC(=O)[O-])cc2)ccc(C(C)=O)c1O.[Na+].
What is the InChIKey of sodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3,3-dimethylbutanoate?
The InChIKey is YTMRGTHLBBABFL-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H34O6S.Na/c1-5-7-21-22(13-12-20(17(2)27)24(21)30)32-14-6-15-33-19-10-8-18(9-11-19)25(31)26(3,4)16-23(28)29;/h8-13,25,30-31H,5-7,14-16H2,1-4H3,(H,28,29);/q;+1/p-1.
What are the key properties of sodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3,3-dimethylbutanoate?
sodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]phenyl]-4-hydroxy-3,3-dimethylbutanoate has a molecular weight of 496.60 g/mol, XLogP of 1.31, 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]phenyl]-4-hydroxy-3,3-dimethylbutanoate is sourced from PubChem (CID 23663600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).