2-[ethenyl(dimethyl)silyl]-3,5-dimethylbenzenesulfonic acid

C12H18O3SSi — CID 87329719

IUPAC2-[ethenyl(dimethyl)silyl]-3,5-dimethylbenzenesulfonic acid
SMILESC=C[Si](C)(C)c1c(C)cc(C)cc1S(=O)(=O)O
InChIInChI=1S/C12H18O3SSi/c1-6-17(4,5)12-10(3)7-9(2)8-11(12)16(13,14)15/h6-8H,1H2,2-5H3,(H,13,14,15)
InChIKeyHHCOFCHTHFIXJQ-UHFFFAOYSA-N
MW270.43 g/mol
LogP2.19
Rot. Bonds3

About 2-[ethenyl(dimethyl)silyl]-3,5-dimethylbenzenesulfonic acid

2-[ethenyl(dimethyl)silyl]-3,5-dimethylbenzenesulfonic acid (PubChem CID 87329719) has the molecular formula C12H18O3SSi and a molecular weight of 270.43 g/mol. Its IUPAC name is 2-[ethenyl(dimethyl)silyl]-3,5-dimethylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[ethenyl(dimethyl)silyl]-3,5-dimethylbenzenesulfonic acid
PubChem CID87329719
Molecular FormulaC12H18O3SSi
Molecular Weight270.43 g/mol
Exact Mass270.07
IUPAC Name2-[ethenyl(dimethyl)silyl]-3,5-dimethylbenzenesulfonic acid
SMILESC=C[Si](C)(C)c1c(C)cc(C)cc1S(=O)(=O)O
InChIInChI=1S/C12H18O3SSi/c1-6-17(4,5)12-10(3)7-9(2)8-11(12)16(13,14)15/h6-8H,1H2,2-5H3,(H,13,14,15)
InChIKeyHHCOFCHTHFIXJQ-UHFFFAOYSA-N
XLogP2.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.43
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethylnaphthalene-1-sulfonic acid
CID 54368357
2-isocyanato-3,5-dimethylbenzenesulfonic acid
CID 169355732
2,7-dimethyl-9H-xanthene-4,5-disulfonic acid;methane
CID 144731392
2,5-dimethylbenzenesulfonic acid;ethane
CID 144520700
2,5-dimethylbenzenesulfonic acid;methane
CID 160542047
2,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174425760
4-ethenyl-3-methylnaphthalene-1-sulfonic acid
CID 139841708
2,3-diamino-5-methylbenzenesulfonic acid
CID 140869924
2-[2-(dicyanomethylidene)hydrazinyl]-3,5-dimethylbenzenesulfonic acid
CID 169341716
azane;2-ethenyl-4-methylbenzenesulfonic acid
CID 173319527
2-methylbenzenesulfonic acid;prop-1-ene
CID 174326125
2-ethenyl-1,3,5-trimethylbenzene
CID 158735169

Frequently Asked Questions

What is the IUPAC name of 2-[ethenyl(dimethyl)silyl]-3,5-dimethylbenzenesulfonic acid?
The IUPAC name of 2-[ethenyl(dimethyl)silyl]-3,5-dimethylbenzenesulfonic acid (CID 87329719) is 2-[ethenyl(dimethyl)silyl]-3,5-dimethylbenzenesulfonic acid.
What is the SMILES notation for 2-[ethenyl(dimethyl)silyl]-3,5-dimethylbenzenesulfonic acid?
The canonical SMILES for 2-[ethenyl(dimethyl)silyl]-3,5-dimethylbenzenesulfonic acid is C=C[Si](C)(C)c1c(C)cc(C)cc1S(=O)(=O)O.
What is the InChIKey of 2-[ethenyl(dimethyl)silyl]-3,5-dimethylbenzenesulfonic acid?
The InChIKey is HHCOFCHTHFIXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3SSi/c1-6-17(4,5)12-10(3)7-9(2)8-11(12)16(13,14)15/h6-8H,1H2,2-5H3,(H,13,14,15).
What are the key properties of 2-[ethenyl(dimethyl)silyl]-3,5-dimethylbenzenesulfonic acid?
2-[ethenyl(dimethyl)silyl]-3,5-dimethylbenzenesulfonic acid has a molecular weight of 270.43 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethenyl(dimethyl)silyl]-3,5-dimethylbenzenesulfonic acid is sourced from PubChem (CID 87329719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).