5-hexadecyl-2,3,4-trimethylbenzenesulfonic acid

C25H44O3S — CID 141115359

IUPAC5-hexadecyl-2,3,4-trimethylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCc1cc(S(=O)(=O)O)c(C)c(C)c1C
InChIInChI=1S/C25H44O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-20-25(29(26,27)28)23(4)21(2)22(24)3/h20H,5-19H2,1-4H3,(H,26,27,28)
InChIKeyGDIVFNLANBTWAW-UHFFFAOYSA-N
MW424.69 g/mol
LogP7.88
Rot. Bonds16

About 5-hexadecyl-2,3,4-trimethylbenzenesulfonic acid

5-hexadecyl-2,3,4-trimethylbenzenesulfonic acid (PubChem CID 141115359) has the molecular formula C25H44O3S and a molecular weight of 424.69 g/mol. Its IUPAC name is 5-hexadecyl-2,3,4-trimethylbenzenesulfonic acid.

Molecular Properties

Compound Name5-hexadecyl-2,3,4-trimethylbenzenesulfonic acid
PubChem CID141115359
Molecular FormulaC25H44O3S
Molecular Weight424.69 g/mol
Exact Mass424.30
IUPAC Name5-hexadecyl-2,3,4-trimethylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCc1cc(S(=O)(=O)O)c(C)c(C)c1C
InChIInChI=1S/C25H44O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-20-25(29(26,27)28)23(4)21(2)22(24)3/h20H,5-19H2,1-4H3,(H,26,27,28)
InChIKeyGDIVFNLANBTWAW-UHFFFAOYSA-N
XLogP7.88
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.69
LogP ≤ 57.88
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'}

Analyze 5-hexadecyl-2,3,4-trimethylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-hexadecyl-2,3,4-trimethylbenzenesulfonate
CID 175018051
2,5-dipropyl-4-undecylbenzenesulfonic acid
CID 102390588
3,6-di(nonyl)naphthalene-2,7-disulfonic acid
CID 11434893
3-dodecyl-2-methylbenzenesulfonic acid
CID 14917352
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879
3,4-dioctylnaphthalene-1-sulfonic acid
CID 101318988
3,4-didecylnaphthalene-1-sulfonic acid
CID 101319028
4-nonyl-2,3-dioctylbenzenesulfonic acid
CID 18411323
3-hexylazulene-1-sulfonic acid
CID 102439861
lithium 2-dodecylbenzenesulfonic acid
CID 22564411
2-docosylbenzenesulfonic acid
CID 14818387
1-decyl-2,3,4,5-tetramethylbenzene
CID 150356555

Frequently Asked Questions

What is the IUPAC name of 5-hexadecyl-2,3,4-trimethylbenzenesulfonic acid?
The IUPAC name of 5-hexadecyl-2,3,4-trimethylbenzenesulfonic acid (CID 141115359) is 5-hexadecyl-2,3,4-trimethylbenzenesulfonic acid.
What is the SMILES notation for 5-hexadecyl-2,3,4-trimethylbenzenesulfonic acid?
The canonical SMILES for 5-hexadecyl-2,3,4-trimethylbenzenesulfonic acid is CCCCCCCCCCCCCCCCc1cc(S(=O)(=O)O)c(C)c(C)c1C.
What is the InChIKey of 5-hexadecyl-2,3,4-trimethylbenzenesulfonic acid?
The InChIKey is GDIVFNLANBTWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-20-25(29(26,27)28)23(4)21(2)22(24)3/h20H,5-19H2,1-4H3,(H,26,27,28).
What are the key properties of 5-hexadecyl-2,3,4-trimethylbenzenesulfonic acid?
5-hexadecyl-2,3,4-trimethylbenzenesulfonic acid has a molecular weight of 424.69 g/mol, XLogP of 7.88, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexadecyl-2,3,4-trimethylbenzenesulfonic acid is sourced from PubChem (CID 141115359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).