7-(3,4-dimethylphenyl)hexadecane-1-sulfonic acid

C24H42O3S — CID 138401277

IUPAC7-(3,4-dimethylphenyl)hexadecane-1-sulfonic acid
SMILESCCCCCCCCCC(CCCCCCS(=O)(=O)O)c1ccc(C)c(C)c1
InChIInChI=1S/C24H42O3S/c1-4-5-6-7-8-9-12-15-23(24-18-17-21(2)22(3)20-24)16-13-10-11-14-19-28(25,26)27/h17-18,20,23H,4-16,19H2,1-3H3,(H,25,26,27)
InChIKeyUCIJMGGHYCPRJY-UHFFFAOYSA-N
MW410.66 g/mol
LogP7.37
Rot. Bonds16

About 7-(3,4-dimethylphenyl)hexadecane-1-sulfonic acid

7-(3,4-dimethylphenyl)hexadecane-1-sulfonic acid (PubChem CID 138401277) has the molecular formula C24H42O3S and a molecular weight of 410.66 g/mol. Its IUPAC name is 7-(3,4-dimethylphenyl)hexadecane-1-sulfonic acid.

Molecular Properties

Compound Name7-(3,4-dimethylphenyl)hexadecane-1-sulfonic acid
PubChem CID138401277
Molecular FormulaC24H42O3S
Molecular Weight410.66 g/mol
Exact Mass410.29
IUPAC Name7-(3,4-dimethylphenyl)hexadecane-1-sulfonic acid
SMILESCCCCCCCCCC(CCCCCCS(=O)(=O)O)c1ccc(C)c(C)c1
InChIInChI=1S/C24H42O3S/c1-4-5-6-7-8-9-12-15-23(24-18-17-21(2)22(3)20-24)16-13-10-11-14-19-28(25,26)27/h17-18,20,23H,4-16,19H2,1-3H3,(H,25,26,27)
InChIKeyUCIJMGGHYCPRJY-UHFFFAOYSA-N
XLogP7.37
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.66
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1-Tetradecanesulfonic acid, (dimethylphenyl)-
CID 138401187
1-Phenylethane-1-sulfonic Acid
CID 10997746
(s)-1-Phenylethanesulfonic acid
CID 11074111
(2,6-dimethylphenyl)methanesulfonyl Chloride
CID 11218255
(r)-1-Phenylethanesulfonic acid
CID 12012045
(2,6-Dimethylphenyl)methanesulfonamide
CID 23161120
2-(4-Methylphenyl)ethane-1-sulfonyl chloride
CID 2760653
Menaphthyl Sulfonate
CID 11419880
(3-Phenylphenyl)methanesulfonic acid
CID 44340121
(2-methylphenyl)methanesulfonyl Chloride
CID 2760661
2-Phenylpropane-1-sulfonyl chloride
CID 18546472
(4-Ethylphenyl)methanesulfonyl chloride
CID 20444382

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dimethylphenyl)hexadecane-1-sulfonic acid?
The IUPAC name of 7-(3,4-dimethylphenyl)hexadecane-1-sulfonic acid (CID 138401277) is 7-(3,4-dimethylphenyl)hexadecane-1-sulfonic acid.
What is the SMILES notation for 7-(3,4-dimethylphenyl)hexadecane-1-sulfonic acid?
The canonical SMILES for 7-(3,4-dimethylphenyl)hexadecane-1-sulfonic acid is CCCCCCCCCC(CCCCCCS(=O)(=O)O)c1ccc(C)c(C)c1.
What is the InChIKey of 7-(3,4-dimethylphenyl)hexadecane-1-sulfonic acid?
The InChIKey is UCIJMGGHYCPRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O3S/c1-4-5-6-7-8-9-12-15-23(24-18-17-21(2)22(3)20-24)16-13-10-11-14-19-28(25,26)27/h17-18,20,23H,4-16,19H2,1-3H3,(H,25,26,27).
What are the key properties of 7-(3,4-dimethylphenyl)hexadecane-1-sulfonic acid?
7-(3,4-dimethylphenyl)hexadecane-1-sulfonic acid has a molecular weight of 410.66 g/mol, XLogP of 7.37, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dimethylphenyl)hexadecane-1-sulfonic acid is sourced from PubChem (CID 138401277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).