3-[5-[7-(4-methylphenyl)-7-oxoheptanoyl]-2,3-dipropoxyphenoxy]propane-1-sulfonic acid

C29H40O8S — CID 159165135

IUPAC3-[5-[7-(4-methylphenyl)-7-oxoheptanoyl]-2,3-dipropoxyphenoxy]propane-1-sulfonic acid
SMILESCCCOc1cc(C(=O)CCCCCC(=O)c2ccc(C)cc2)cc(OCCCS(=O)(=O)O)c1OCCC
InChIInChI=1S/C29H40O8S/c1-4-16-35-27-20-24(21-28(29(27)37-17-5-2)36-18-9-19-38(32,33)34)26(31)11-8-6-7-10-25(30)23-14-12-22(3)13-15-23/h12-15,20-21H,4-11,16-19H2,1-3H3,(H,32,33,34)
InChIKeyPOFMKJBKDHHOBT-UHFFFAOYSA-N
MW548.70 g/mol
LogP6.25
Rot. Bonds19

About 3-[5-[7-(4-methylphenyl)-7-oxoheptanoyl]-2,3-dipropoxyphenoxy]propane-1-sulfonic acid

3-[5-[7-(4-methylphenyl)-7-oxoheptanoyl]-2,3-dipropoxyphenoxy]propane-1-sulfonic acid (PubChem CID 159165135) has the molecular formula C29H40O8S and a molecular weight of 548.70 g/mol. Its IUPAC name is 3-[5-[7-(4-methylphenyl)-7-oxoheptanoyl]-2,3-dipropoxyphenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[5-[7-(4-methylphenyl)-7-oxoheptanoyl]-2,3-dipropoxyphenoxy]propane-1-sulfonic acid
PubChem CID159165135
Molecular FormulaC29H40O8S
Molecular Weight548.70 g/mol
Exact Mass548.24
IUPAC Name3-[5-[7-(4-methylphenyl)-7-oxoheptanoyl]-2,3-dipropoxyphenoxy]propane-1-sulfonic acid
SMILESCCCOc1cc(C(=O)CCCCCC(=O)c2ccc(C)cc2)cc(OCCCS(=O)(=O)O)c1OCCC
InChIInChI=1S/C29H40O8S/c1-4-16-35-27-20-24(21-28(29(27)37-17-5-2)36-18-9-19-38(32,33)34)26(31)11-8-6-7-10-25(30)23-14-12-22(3)13-15-23/h12-15,20-21H,4-11,16-19H2,1-3H3,(H,32,33,34)
InChIKeyPOFMKJBKDHHOBT-UHFFFAOYSA-N
XLogP6.25
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.70
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-(4-methylphenyl)-6-oxohexane-1-sulfonic acid
CID 58052682
3-[5-(5-azidopentanoyl)-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
CID 158164860
3-[5-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-oxo-4-(4-phenyldiazenylphenyl)butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
CID 159022125
1-(3-bromo-4-propoxyphenyl)nonan-1-one
CID 104657071
3-[5-methyl-2-[[4-(4-methylbenzoyl)phenyl]methyl]phenoxy]propane-1-sulfonic acid
CID 59648721
ethyl 7-(4-methylphenyl)-7-oxoheptanoate
CID 24727327
ethane;3-(4-methylphenoxy)propane-1-sulfonic acid
CID 144670008
1-(3,4-didecoxyphenyl)-3-(3,4,5-trihexoxyphenyl)propane-1,3-dione
CID 102189036
[(4-heptanoylphenyl)-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 87103370
3-[2-methyl-5-[4-methyl-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid
CID 167151939
3-[3-butoxy-5-[3-[4-[4-[2-[4-[1-[3-[[4-butoxy-3,5-bis(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]-5-pentanoyl-3-[4-[1-[3-[[3,4,5-tris(3-sulfopropoxy)benzoyl]amino]propyl]triazol-4-yl]butoxy]phenoxy]butyl]triazol-1-yl]propylcarbamoyl]-2-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
CID 162096789
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089

Frequently Asked Questions

What is the IUPAC name of 3-[5-[7-(4-methylphenyl)-7-oxoheptanoyl]-2,3-dipropoxyphenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[5-[7-(4-methylphenyl)-7-oxoheptanoyl]-2,3-dipropoxyphenoxy]propane-1-sulfonic acid (CID 159165135) is 3-[5-[7-(4-methylphenyl)-7-oxoheptanoyl]-2,3-dipropoxyphenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[5-[7-(4-methylphenyl)-7-oxoheptanoyl]-2,3-dipropoxyphenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[5-[7-(4-methylphenyl)-7-oxoheptanoyl]-2,3-dipropoxyphenoxy]propane-1-sulfonic acid is CCCOc1cc(C(=O)CCCCCC(=O)c2ccc(C)cc2)cc(OCCCS(=O)(=O)O)c1OCCC.
What is the InChIKey of 3-[5-[7-(4-methylphenyl)-7-oxoheptanoyl]-2,3-dipropoxyphenoxy]propane-1-sulfonic acid?
The InChIKey is POFMKJBKDHHOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O8S/c1-4-16-35-27-20-24(21-28(29(27)37-17-5-2)36-18-9-19-38(32,33)34)26(31)11-8-6-7-10-25(30)23-14-12-22(3)13-15-23/h12-15,20-21H,4-11,16-19H2,1-3H3,(H,32,33,34).
What are the key properties of 3-[5-[7-(4-methylphenyl)-7-oxoheptanoyl]-2,3-dipropoxyphenoxy]propane-1-sulfonic acid?
3-[5-[7-(4-methylphenyl)-7-oxoheptanoyl]-2,3-dipropoxyphenoxy]propane-1-sulfonic acid has a molecular weight of 548.70 g/mol, XLogP of 6.25, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[7-(4-methylphenyl)-7-oxoheptanoyl]-2,3-dipropoxyphenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 159165135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).