3,4-dimethyl-2-(13-methyltetradecyl)benzenesulfonic acid

C23H40O3S — CID 88746484

IUPAC3,4-dimethyl-2-(13-methyltetradecyl)benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCCCCCCCCCCCC(C)C)c1C
InChIInChI=1S/C23H40O3S/c1-19(2)15-13-11-9-7-5-6-8-10-12-14-16-22-21(4)20(3)17-18-23(22)27(24,25)26/h17-19H,5-16H2,1-4H3,(H,24,25,26)
InChIKeyCQNGBFQOQQHVLL-UHFFFAOYSA-N
MW396.64 g/mol
LogP7.04
Rot. Bonds14

About 3,4-dimethyl-2-(13-methyltetradecyl)benzenesulfonic acid

3,4-dimethyl-2-(13-methyltetradecyl)benzenesulfonic acid (PubChem CID 88746484) has the molecular formula C23H40O3S and a molecular weight of 396.64 g/mol. Its IUPAC name is 3,4-dimethyl-2-(13-methyltetradecyl)benzenesulfonic acid.

Molecular Properties

Compound Name3,4-dimethyl-2-(13-methyltetradecyl)benzenesulfonic acid
PubChem CID88746484
Molecular FormulaC23H40O3S
Molecular Weight396.64 g/mol
Exact Mass396.27
IUPAC Name3,4-dimethyl-2-(13-methyltetradecyl)benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCCCCCCCCCCCC(C)C)c1C
InChIInChI=1S/C23H40O3S/c1-19(2)15-13-11-9-7-5-6-8-10-12-14-16-22-21(4)20(3)17-18-23(22)27(24,25)26/h17-19H,5-16H2,1-4H3,(H,24,25,26)
InChIKeyCQNGBFQOQQHVLL-UHFFFAOYSA-N
XLogP7.04
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.64
LogP ≤ 57.04
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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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-2-(13-methyltetradecyl)benzenesulfonic acid?
The IUPAC name of 3,4-dimethyl-2-(13-methyltetradecyl)benzenesulfonic acid (CID 88746484) is 3,4-dimethyl-2-(13-methyltetradecyl)benzenesulfonic acid.
What is the SMILES notation for 3,4-dimethyl-2-(13-methyltetradecyl)benzenesulfonic acid?
The canonical SMILES for 3,4-dimethyl-2-(13-methyltetradecyl)benzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(CCCCCCCCCCCCC(C)C)c1C.
What is the InChIKey of 3,4-dimethyl-2-(13-methyltetradecyl)benzenesulfonic acid?
The InChIKey is CQNGBFQOQQHVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O3S/c1-19(2)15-13-11-9-7-5-6-8-10-12-14-16-22-21(4)20(3)17-18-23(22)27(24,25)26/h17-19H,5-16H2,1-4H3,(H,24,25,26).
What are the key properties of 3,4-dimethyl-2-(13-methyltetradecyl)benzenesulfonic acid?
3,4-dimethyl-2-(13-methyltetradecyl)benzenesulfonic acid has a molecular weight of 396.64 g/mol, XLogP of 7.04, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2-(13-methyltetradecyl)benzenesulfonic acid is sourced from PubChem (CID 88746484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).