4-methyl-3-prop-2-enylbenzenesulfonic acid

C10H12O3S — CID 52911067

IUPAC4-methyl-3-prop-2-enylbenzenesulfonic acid
SMILESC=CCc1cc(S(=O)(=O)O)ccc1C
InChIInChI=1S/C10H12O3S/c1-3-4-9-7-10(14(11,12)13)6-5-8(9)2/h3,5-7H,1,4H2,2H3,(H,11,12,13)
InChIKeyXYYFTEVIXYGGTJ-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.97
Rot. Bonds3

About 4-methyl-3-prop-2-enylbenzenesulfonic acid

4-methyl-3-prop-2-enylbenzenesulfonic acid (PubChem CID 52911067) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is 4-methyl-3-prop-2-enylbenzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-3-prop-2-enylbenzenesulfonic acid
PubChem CID52911067
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Name4-methyl-3-prop-2-enylbenzenesulfonic acid
SMILESC=CCc1cc(S(=O)(=O)O)ccc1C
InChIInChI=1S/C10H12O3S/c1-3-4-9-7-10(14(11,12)13)6-5-8(9)2/h3,5-7H,1,4H2,2H3,(H,11,12,13)
InChIKeyXYYFTEVIXYGGTJ-UHFFFAOYSA-N
XLogP1.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxypent-4-enyl)-4-methylbenzenesulfonic acid
CID 54378257
4-prop-2-enylbenzenesulfonic acid
CID 19098643
3-(cyanomethyl)-4-methylbenzenesulfonic acid
CID 87317914
1-(4-methyl-3-prop-2-enylphenyl)ethanone
CID 143718324
4-methyl-3-(3,3,3-trifluoropropyl)benzenesulfonic acid
CID 87154776
3,4-dimethylbenzenesulfonic acid;iron
CID 174654800
3,4-dimethylbenzenesulfonic acid;hydrate
CID 155773835
4-[3,4-bis(prop-2-enyl)phenyl]sulfonyl-1,2-bis(prop-2-enyl)benzene
CID 67686702
4-methyl-3-[(2-methyloxiran-2-yl)methyl]benzenesulfonic acid
CID 87851398
calcium;3,4-dimethylbenzenesulfonic acid;hydride
CID 173320059
4-methylbenzenesulfonic acid;trimethyl(prop-2-enyl)azanium
CID 6713455
4-(4-hydroxyphenyl)sulfonyl-2-prop-2-enylphenol
CID 14121742

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-prop-2-enylbenzenesulfonic acid?
The IUPAC name of 4-methyl-3-prop-2-enylbenzenesulfonic acid (CID 52911067) is 4-methyl-3-prop-2-enylbenzenesulfonic acid.
What is the SMILES notation for 4-methyl-3-prop-2-enylbenzenesulfonic acid?
The canonical SMILES for 4-methyl-3-prop-2-enylbenzenesulfonic acid is C=CCc1cc(S(=O)(=O)O)ccc1C.
What is the InChIKey of 4-methyl-3-prop-2-enylbenzenesulfonic acid?
The InChIKey is XYYFTEVIXYGGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-3-4-9-7-10(14(11,12)13)6-5-8(9)2/h3,5-7H,1,4H2,2H3,(H,11,12,13).
What are the key properties of 4-methyl-3-prop-2-enylbenzenesulfonic acid?
4-methyl-3-prop-2-enylbenzenesulfonic acid has a molecular weight of 212.27 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-prop-2-enylbenzenesulfonic acid is sourced from PubChem (CID 52911067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).