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

C22H38O3S — CID 138401187

IUPAC7-(3,4-dimethylphenyl)tetradecane-1-sulfonic acid
SMILESCCCCCCCC(CCCCCCS(=O)(=O)O)c1ccc(C)c(C)c1
InChIInChI=1S/C22H38O3S/c1-4-5-6-7-10-13-21(22-16-15-19(2)20(3)18-22)14-11-8-9-12-17-26(23,24)25/h15-16,18,21H,4-14,17H2,1-3H3,(H,23,24,25)
InChIKeyXBGPXBXAQVDNIB-UHFFFAOYSA-N
MW382.61 g/mol
LogP6.59
Rot. Bonds14

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

7-(3,4-dimethylphenyl)tetradecane-1-sulfonic acid (PubChem CID 138401187) has the molecular formula C22H38O3S and a molecular weight of 382.61 g/mol. Its IUPAC name is 7-(3,4-dimethylphenyl)tetradecane-1-sulfonic acid.

Molecular Properties

Compound Name7-(3,4-dimethylphenyl)tetradecane-1-sulfonic acid
PubChem CID138401187
Molecular FormulaC22H38O3S
Molecular Weight382.61 g/mol
Exact Mass382.25
IUPAC Name7-(3,4-dimethylphenyl)tetradecane-1-sulfonic acid
SMILESCCCCCCCC(CCCCCCS(=O)(=O)O)c1ccc(C)c(C)c1
InChIInChI=1S/C22H38O3S/c1-4-5-6-7-10-13-21(22-16-15-19(2)20(3)18-22)14-11-8-9-12-17-26(23,24)25/h15-16,18,21H,4-14,17H2,1-3H3,(H,23,24,25)
InChIKeyXBGPXBXAQVDNIB-UHFFFAOYSA-N
XLogP6.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.61
LogP ≤ 56.59
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 7-(3,4-dimethylphenyl)tetradecane-1-sulfonic acid?
The IUPAC name of 7-(3,4-dimethylphenyl)tetradecane-1-sulfonic acid (CID 138401187) is 7-(3,4-dimethylphenyl)tetradecane-1-sulfonic acid.
What is the SMILES notation for 7-(3,4-dimethylphenyl)tetradecane-1-sulfonic acid?
The canonical SMILES for 7-(3,4-dimethylphenyl)tetradecane-1-sulfonic acid is CCCCCCCC(CCCCCCS(=O)(=O)O)c1ccc(C)c(C)c1.
What is the InChIKey of 7-(3,4-dimethylphenyl)tetradecane-1-sulfonic acid?
The InChIKey is XBGPXBXAQVDNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O3S/c1-4-5-6-7-10-13-21(22-16-15-19(2)20(3)18-22)14-11-8-9-12-17-26(23,24)25/h15-16,18,21H,4-14,17H2,1-3H3,(H,23,24,25).
What are the key properties of 7-(3,4-dimethylphenyl)tetradecane-1-sulfonic acid?
7-(3,4-dimethylphenyl)tetradecane-1-sulfonic acid has a molecular weight of 382.61 g/mol, XLogP of 6.59, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dimethylphenyl)tetradecane-1-sulfonic acid is sourced from PubChem (CID 138401187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).