4-(3,7,11-trimethyldodecan-2-yl)benzenesulfonic acid

C21H36O3S — CID 146618937

IUPAC4-(3,7,11-trimethyldodecan-2-yl)benzenesulfonic acid
SMILESCC(C)CCCC(C)CCCC(C)C(C)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C21H36O3S/c1-16(2)8-6-9-17(3)10-7-11-18(4)19(5)20-12-14-21(15-13-20)25(22,23)24/h12-19H,6-11H2,1-5H3,(H,22,23,24)
InChIKeyMWWIAFCYMMOGKY-UHFFFAOYSA-N
MW368.58 g/mol
LogP6.31
Rot. Bonds11

About 4-(3,7,11-trimethyldodecan-2-yl)benzenesulfonic acid

4-(3,7,11-trimethyldodecan-2-yl)benzenesulfonic acid (PubChem CID 146618937) has the molecular formula C21H36O3S and a molecular weight of 368.58 g/mol. Its IUPAC name is 4-(3,7,11-trimethyldodecan-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(3,7,11-trimethyldodecan-2-yl)benzenesulfonic acid
PubChem CID146618937
Molecular FormulaC21H36O3S
Molecular Weight368.58 g/mol
Exact Mass368.24
IUPAC Name4-(3,7,11-trimethyldodecan-2-yl)benzenesulfonic acid
SMILESCC(C)CCCC(C)CCCC(C)C(C)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C21H36O3S/c1-16(2)8-6-9-17(3)10-7-11-18(4)19(5)20-12-14-21(15-13-20)25(22,23)24/h12-19H,6-11H2,1-5H3,(H,22,23,24)
InChIKeyMWWIAFCYMMOGKY-UHFFFAOYSA-N
XLogP6.31
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.58
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-(3,7,11-trimethyldodecan-2-yl)benzenesulfonic 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

4-(3-methylbutan-2-yl)benzenesulfonic acid
CID 89242305
sodium;hydride;4-(7-methyldecan-2-yl)benzenesulfonic acid
CID 173054199
4-(5-methyldodecan-3-yl)benzenesulfonic acid
CID 18342260
4-tetradecan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonic acid
CID 169446924
4-[(2S)-undecan-2-yl]benzenesulfonic acid
CID 124577681
1-(3,7-dimethyloctylsulfonyl)-4-methylbenzene
CID 70500415
4-undecan-2-ylbenzenesulfonic acid
CID 6454295
3-hydroxy-6-methyl-2-(3,7,11,15-tetramethylhexadecyl)benzenesulfonic acid
CID 88699237
4-(7-methyloctanoyloxy)benzenesulfonic acid
CID 11012475
4-(2-methyltridecyl)benzenesulfonic acid
CID 101088277
1-[bis(2-hydroxypropyl)amino]propan-2-ol;4-(10-methylundecyl)benzenesulfonic acid
CID 138397347
4-(2-methyl-3-phenylpropyl)benzenesulfonic acid
CID 56626694

Frequently Asked Questions

What is the IUPAC name of 4-(3,7,11-trimethyldodecan-2-yl)benzenesulfonic acid?
The IUPAC name of 4-(3,7,11-trimethyldodecan-2-yl)benzenesulfonic acid (CID 146618937) is 4-(3,7,11-trimethyldodecan-2-yl)benzenesulfonic acid.
What is the SMILES notation for 4-(3,7,11-trimethyldodecan-2-yl)benzenesulfonic acid?
The canonical SMILES for 4-(3,7,11-trimethyldodecan-2-yl)benzenesulfonic acid is CC(C)CCCC(C)CCCC(C)C(C)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-(3,7,11-trimethyldodecan-2-yl)benzenesulfonic acid?
The InChIKey is MWWIAFCYMMOGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O3S/c1-16(2)8-6-9-17(3)10-7-11-18(4)19(5)20-12-14-21(15-13-20)25(22,23)24/h12-19H,6-11H2,1-5H3,(H,22,23,24).
What are the key properties of 4-(3,7,11-trimethyldodecan-2-yl)benzenesulfonic acid?
4-(3,7,11-trimethyldodecan-2-yl)benzenesulfonic acid has a molecular weight of 368.58 g/mol, XLogP of 6.31, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,7,11-trimethyldodecan-2-yl)benzenesulfonic acid is sourced from PubChem (CID 146618937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).