sodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-4-oxobutanoate

C24H27NaO8S — CID 23666068

IUPACsodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-4-oxobutanoate
SMILESCCCc1c(OCCCS(=O)(=O)c2ccc(C(=O)CCC(=O)[O-])cc2)ccc(C(C)=O)c1O.[Na+]
InChIInChI=1S/C24H28O8S.Na/c1-3-5-20-22(12-10-19(16(2)25)24(20)29)32-14-4-15-33(30,31)18-8-6-17(7-9-18)21(26)11-13-23(27)28;/h6-10,12,29H,3-5,11,13-15H2,1-2H3,(H,27,28);/q;+1/p-1
InChIKeyPICGRYYFDRFIEV-UHFFFAOYSA-M
MW498.53 g/mol
LogP-0.49
Rot. Bonds13

About sodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-4-oxobutanoate

sodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-4-oxobutanoate (PubChem CID 23666068) has the molecular formula C24H27NaO8S and a molecular weight of 498.53 g/mol. Its IUPAC name is sodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-4-oxobutanoate.

Molecular Properties

Compound Namesodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-4-oxobutanoate
PubChem CID23666068
Molecular FormulaC24H27NaO8S
Molecular Weight498.53 g/mol
Exact Mass498.13
IUPAC Namesodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-4-oxobutanoate
SMILESCCCc1c(OCCCS(=O)(=O)c2ccc(C(=O)CCC(=O)[O-])cc2)ccc(C(C)=O)c1O.[Na+]
InChIInChI=1S/C24H28O8S.Na/c1-3-5-20-22(12-10-19(16(2)25)24(20)29)32-14-4-15-33(30,31)18-8-6-17(7-9-18)21(26)11-13-23(27)28;/h6-10,12,29H,3-5,11,13-15H2,1-2H3,(H,27,28);/q;+1/p-1
InChIKeyPICGRYYFDRFIEV-UHFFFAOYSA-M
XLogP-0.49
TPSA137.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-6-oxohexanoic acid
CID 54293706
4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3-fluorophenyl]-4-oxobutanoic acid
CID 19884711
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136
1-[2-hydroxy-4-[3-(2-nitrophenoxy)propoxy]-3-propylphenyl]ethanone
CID 19851997
1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate
CID 21294042
4-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]sulfonylamino]benzoic acid
CID 11620001
2-(4-acetyl-3-hydroxy-2-propylphenoxy)-N-[5-[3-(4-chlorophenyl)sulfonylpropyl]-2-hydroxyphenyl]acetamide
CID 54217682
4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-3,3-dimethyl-4-oxobutanoic acid
CID 19884729
3-[4-acetyl-3-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]propoxy]-2-propylphenoxy]propanoic acid
CID 21286991
ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]-2-propylphenoxy]butanoate
CID 19830310
1-[4-[[4-(3-bromopropyl)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 13368603
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid
CID 13019340

Frequently Asked Questions

What is the IUPAC name of sodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-4-oxobutanoate?
The IUPAC name of sodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-4-oxobutanoate (CID 23666068) is sodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-4-oxobutanoate.
What is the SMILES notation for sodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-4-oxobutanoate?
The canonical SMILES for sodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-4-oxobutanoate is CCCc1c(OCCCS(=O)(=O)c2ccc(C(=O)CCC(=O)[O-])cc2)ccc(C(C)=O)c1O.[Na+].
What is the InChIKey of sodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-4-oxobutanoate?
The InChIKey is PICGRYYFDRFIEV-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H28O8S.Na/c1-3-5-20-22(12-10-19(16(2)25)24(20)29)32-14-4-15-33(30,31)18-8-6-17(7-9-18)21(26)11-13-23(27)28;/h6-10,12,29H,3-5,11,13-15H2,1-2H3,(H,27,28);/q;+1/p-1.
What are the key properties of sodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-4-oxobutanoate?
sodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-4-oxobutanoate has a molecular weight of 498.53 g/mol, XLogP of -0.49, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfonyl]phenyl]-4-oxobutanoate is sourced from PubChem (CID 23666068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).