4-ethenyl-2,3-difluoro-6-methyl-5-prop-1-en-2-ylbenzenesulfonic acid

C12H12F2O3S — CID 123479346

IUPAC4-ethenyl-2,3-difluoro-6-methyl-5-prop-1-en-2-ylbenzenesulfonic acid
SMILESC=Cc1c(F)c(F)c(S(=O)(=O)O)c(C)c1C(=C)C
InChIInChI=1S/C12H12F2O3S/c1-5-8-9(6(2)3)7(4)12(18(15,16)17)11(14)10(8)13/h5H,1-2H2,3-4H3,(H,15,16,17)
InChIKeyYRLUIMHSYVYLGR-UHFFFAOYSA-N
MW274.29 g/mol
LogP3.20
Rot. Bonds3

About 4-ethenyl-2,3-difluoro-6-methyl-5-prop-1-en-2-ylbenzenesulfonic acid

4-ethenyl-2,3-difluoro-6-methyl-5-prop-1-en-2-ylbenzenesulfonic acid (PubChem CID 123479346) has the molecular formula C12H12F2O3S and a molecular weight of 274.29 g/mol. Its IUPAC name is 4-ethenyl-2,3-difluoro-6-methyl-5-prop-1-en-2-ylbenzenesulfonic acid.

Molecular Properties

Compound Name4-ethenyl-2,3-difluoro-6-methyl-5-prop-1-en-2-ylbenzenesulfonic acid
PubChem CID123479346
Molecular FormulaC12H12F2O3S
Molecular Weight274.29 g/mol
Exact Mass274.05
IUPAC Name4-ethenyl-2,3-difluoro-6-methyl-5-prop-1-en-2-ylbenzenesulfonic acid
SMILESC=Cc1c(F)c(F)c(S(=O)(=O)O)c(C)c1C(=C)C
InChIInChI=1S/C12H12F2O3S/c1-5-8-9(6(2)3)7(4)12(18(15,16)17)11(14)10(8)13/h5H,1-2H2,3-4H3,(H,15,16,17)
InChIKeyYRLUIMHSYVYLGR-UHFFFAOYSA-N
XLogP3.20
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-Triisopropylbenzenesulfonic acid
CID 10031785
2,4,5-Trimethylbenzenesulfonic acid
CID 294870
Benzenesulfonic acid, dimethyl-
CID 172623
3,4-Dimethylbenzene-1-sulfonic acid
CID 14756
Diisopropylbenzenesulphonic acid
CID 168789
Benzenesulfonic acid, dodecyldimethyl-, sodium salt (1:1)
CID 23674260
2-(2-Fluoroethyl)-4-methylbenzenesulfonic acid
CID 22625656
Benzenesulfonic acid, tetrapropyl-
CID 178392
2,3,5,6-Tetramethylbenzene-1-sulfinic acid
CID 2442988
Benzenesulfonic acid, dodecyldimethyl-
CID 173922
2,4,5-Trimethylbenzene-1-sulfonyl fluoride
CID 15741781
2,3,5,6-Tetramethylbenzenesulfonic acid
CID 299181

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-2,3-difluoro-6-methyl-5-prop-1-en-2-ylbenzenesulfonic acid?
The IUPAC name of 4-ethenyl-2,3-difluoro-6-methyl-5-prop-1-en-2-ylbenzenesulfonic acid (CID 123479346) is 4-ethenyl-2,3-difluoro-6-methyl-5-prop-1-en-2-ylbenzenesulfonic acid.
What is the SMILES notation for 4-ethenyl-2,3-difluoro-6-methyl-5-prop-1-en-2-ylbenzenesulfonic acid?
The canonical SMILES for 4-ethenyl-2,3-difluoro-6-methyl-5-prop-1-en-2-ylbenzenesulfonic acid is C=Cc1c(F)c(F)c(S(=O)(=O)O)c(C)c1C(=C)C.
What is the InChIKey of 4-ethenyl-2,3-difluoro-6-methyl-5-prop-1-en-2-ylbenzenesulfonic acid?
The InChIKey is YRLUIMHSYVYLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O3S/c1-5-8-9(6(2)3)7(4)12(18(15,16)17)11(14)10(8)13/h5H,1-2H2,3-4H3,(H,15,16,17).
What are the key properties of 4-ethenyl-2,3-difluoro-6-methyl-5-prop-1-en-2-ylbenzenesulfonic acid?
4-ethenyl-2,3-difluoro-6-methyl-5-prop-1-en-2-ylbenzenesulfonic acid has a molecular weight of 274.29 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-2,3-difluoro-6-methyl-5-prop-1-en-2-ylbenzenesulfonic acid is sourced from PubChem (CID 123479346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).