4-methyl-2-octadecylbenzenesulfonic acid

C25H44O3S — CID 54163879

IUPAC4-methyl-2-octadecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCc1cc(C)ccc1S(=O)(=O)O
InChIInChI=1S/C25H44O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22-23(2)20-21-25(24)29(26,27)28/h20-22H,3-19H2,1-2H3,(H,26,27,28)
InChIKeyOQHQHMWCKGOOTB-UHFFFAOYSA-N
MW424.69 g/mol
LogP8.05
Rot. Bonds18

About 4-methyl-2-octadecylbenzenesulfonic acid

4-methyl-2-octadecylbenzenesulfonic acid (PubChem CID 54163879) has the molecular formula C25H44O3S and a molecular weight of 424.69 g/mol. Its IUPAC name is 4-methyl-2-octadecylbenzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-2-octadecylbenzenesulfonic acid
PubChem CID54163879
Molecular FormulaC25H44O3S
Molecular Weight424.69 g/mol
Exact Mass424.30
IUPAC Name4-methyl-2-octadecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCc1cc(C)ccc1S(=O)(=O)O
InChIInChI=1S/C25H44O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22-23(2)20-21-25(24)29(26,27)28/h20-22H,3-19H2,1-2H3,(H,26,27,28)
InChIKeyOQHQHMWCKGOOTB-UHFFFAOYSA-N
XLogP8.05
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.69
LogP ≤ 58.05
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

2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]-4-methylbenzenesulfonic acid
CID 87295154
2-hexadecyl-4-hydroxybenzenesulfonic acid
CID 101301390
4-tert-butyl-2-hexadecylbenzenesulfonic acid
CID 175694533
sodium 4-sulfo-3-tridecylphenolate
CID 101301492
4-methyl-2-(5-methylheptyl)benzenesulfonic acid
CID 20534379
2-(2-hexyldecyl)-4-methylbenzenesulfonic acid
CID 86648274
4-nonyl-2,3-dioctylbenzenesulfonic acid
CID 18411323
2-(2-fluorodecyl)-4-methylbenzenesulfonic acid
CID 88618423
4-methyl-2-[3-[3-[3-(5-methyl-2-sulfophenyl)propyl]phenyl]propyl]benzenesulfonic acid
CID 129185635
2-docosylbenzenesulfonic acid
CID 14818387
3,6-di(nonyl)naphthalene-2,7-disulfonic acid
CID 11434893
lithium 2-dodecylbenzenesulfonic acid
CID 22564411

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-octadecylbenzenesulfonic acid?
The IUPAC name of 4-methyl-2-octadecylbenzenesulfonic acid (CID 54163879) is 4-methyl-2-octadecylbenzenesulfonic acid.
What is the SMILES notation for 4-methyl-2-octadecylbenzenesulfonic acid?
The canonical SMILES for 4-methyl-2-octadecylbenzenesulfonic acid is CCCCCCCCCCCCCCCCCCc1cc(C)ccc1S(=O)(=O)O.
What is the InChIKey of 4-methyl-2-octadecylbenzenesulfonic acid?
The InChIKey is OQHQHMWCKGOOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22-23(2)20-21-25(24)29(26,27)28/h20-22H,3-19H2,1-2H3,(H,26,27,28).
What are the key properties of 4-methyl-2-octadecylbenzenesulfonic acid?
4-methyl-2-octadecylbenzenesulfonic acid has a molecular weight of 424.69 g/mol, XLogP of 8.05, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-octadecylbenzenesulfonic acid is sourced from PubChem (CID 54163879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).