2-(1-trimethylsilyldodecyl)benzenesulfonic acid

C21H38O3SSi — CID 87350640

IUPAC2-(1-trimethylsilyldodecyl)benzenesulfonic acid
SMILESCCCCCCCCCCCC(c1ccccc1S(=O)(=O)O)[Si](C)(C)C
InChIInChI=1S/C21H38O3SSi/c1-5-6-7-8-9-10-11-12-13-18-21(26(2,3)4)19-16-14-15-17-20(19)25(22,23)24/h14-17,21H,5-13,18H2,1-4H3,(H,22,23,24)
InChIKeyZVOXDQFXPTVRFP-UHFFFAOYSA-N
MW398.69 g/mol
LogP6.82
Rot. Bonds13

About 2-(1-trimethylsilyldodecyl)benzenesulfonic acid

2-(1-trimethylsilyldodecyl)benzenesulfonic acid (PubChem CID 87350640) has the molecular formula C21H38O3SSi and a molecular weight of 398.69 g/mol. Its IUPAC name is 2-(1-trimethylsilyldodecyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(1-trimethylsilyldodecyl)benzenesulfonic acid
PubChem CID87350640
Molecular FormulaC21H38O3SSi
Molecular Weight398.69 g/mol
Exact Mass398.23
IUPAC Name2-(1-trimethylsilyldodecyl)benzenesulfonic acid
SMILESCCCCCCCCCCCC(c1ccccc1S(=O)(=O)O)[Si](C)(C)C
InChIInChI=1S/C21H38O3SSi/c1-5-6-7-8-9-10-11-12-13-18-21(26(2,3)4)19-16-14-15-17-20(19)25(22,23)24/h14-17,21H,5-13,18H2,1-4H3,(H,22,23,24)
InChIKeyZVOXDQFXPTVRFP-UHFFFAOYSA-N
XLogP6.82
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.69
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

lithium 2-dodecylbenzenesulfonic acid
CID 22564411
2-docosylbenzenesulfonic acid
CID 14818387
2-hexylbenzenesulfonic acid;tetrabutylphosphanium
CID 118451429
2-dodecylbenzenesulfonic acid;tetrabutylphosphanium
CID 18512645
cadmium;2-dodecylbenzenesulfonic acid
CID 88779512
sodium 2-decylbenzenesulfonic acid
CID 23072893
2-dodecylbenzenesulfonic acid;iron
CID 87235143
2-dodecylbenzenesulfonic acid;methane
CID 160798835
2-dodecylbenzenesulfonic acid;gadolinium
CID 174982312
1-(2-methylphenyl)heptadecane-1-sulfonic acid
CID 23043373
2-(2-methyloctanoyloxy)benzenesulfonic acid
CID 22639146
2,3-dimethylbenzenesulfonic acid;heptane
CID 175269742

Frequently Asked Questions

What is the IUPAC name of 2-(1-trimethylsilyldodecyl)benzenesulfonic acid?
The IUPAC name of 2-(1-trimethylsilyldodecyl)benzenesulfonic acid (CID 87350640) is 2-(1-trimethylsilyldodecyl)benzenesulfonic acid.
What is the SMILES notation for 2-(1-trimethylsilyldodecyl)benzenesulfonic acid?
The canonical SMILES for 2-(1-trimethylsilyldodecyl)benzenesulfonic acid is CCCCCCCCCCCC(c1ccccc1S(=O)(=O)O)[Si](C)(C)C.
What is the InChIKey of 2-(1-trimethylsilyldodecyl)benzenesulfonic acid?
The InChIKey is ZVOXDQFXPTVRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O3SSi/c1-5-6-7-8-9-10-11-12-13-18-21(26(2,3)4)19-16-14-15-17-20(19)25(22,23)24/h14-17,21H,5-13,18H2,1-4H3,(H,22,23,24).
What are the key properties of 2-(1-trimethylsilyldodecyl)benzenesulfonic acid?
2-(1-trimethylsilyldodecyl)benzenesulfonic acid has a molecular weight of 398.69 g/mol, XLogP of 6.82, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-trimethylsilyldodecyl)benzenesulfonic acid is sourced from PubChem (CID 87350640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).