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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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).