4-prop-2-enylbenzenesulfonic acid

C9H10O3S — CID 19098643

IUPAC4-prop-2-enylbenzenesulfonic acid
SMILESC=CCc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H10O3S/c1-2-3-8-4-6-9(7-5-8)13(10,11)12/h2,4-7H,1,3H2,(H,10,11,12)
InChIKeyPQCKDGWGCYLUCW-UHFFFAOYSA-N
MW198.24 g/mol
LogP1.66
Rot. Bonds3

About 4-prop-2-enylbenzenesulfonic acid

4-prop-2-enylbenzenesulfonic acid (PubChem CID 19098643) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is 4-prop-2-enylbenzenesulfonic acid.

Molecular Properties

Compound Name4-prop-2-enylbenzenesulfonic acid
PubChem CID19098643
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Name4-prop-2-enylbenzenesulfonic acid
SMILESC=CCc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H10O3S/c1-2-3-8-4-6-9(7-5-8)13(10,11)12/h2,4-7H,1,3H2,(H,10,11,12)
InChIKeyPQCKDGWGCYLUCW-UHFFFAOYSA-N
XLogP1.66
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 51.66
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

calcium;benzenesulfonic acid;hydride;prop-2-enylbenzene
CID 174326701
4-methyl-3-prop-2-enylbenzenesulfonic acid
CID 52911067
4-ethylbenzenesulfonic acid
CID 144748480
sodium;hydride;prop-2-enyl 4-prop-2-enylbenzenesulfonate
CID 175045433
1-ethenylsulfonyl-4-(3-methylbut-2-enyl)benzene
CID 23466820
4-(sulfanylmethyl)benzenesulfonic acid
CID 57264767
(4-sulfophenyl)methylazanium hydroxide
CID 87615746
4-(2-trihydroxysilylethyl)benzenesulfonic acid
CID 10890738
sodium 4-(4-sulfophenyl)benzenesulfonic acid
CID 3084525
4-(4-sulfophenyl)benzenesulfonic acid;dihydrochloride
CID 88734804
bis(1-prop-2-enyl-4-(4-prop-2-enylphenyl)benzene);hydrate
CID 174815878
sodium 4-prop-2-enylphenolate
CID 23693215

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enylbenzenesulfonic acid?
The IUPAC name of 4-prop-2-enylbenzenesulfonic acid (CID 19098643) is 4-prop-2-enylbenzenesulfonic acid.
What is the SMILES notation for 4-prop-2-enylbenzenesulfonic acid?
The canonical SMILES for 4-prop-2-enylbenzenesulfonic acid is C=CCc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-prop-2-enylbenzenesulfonic acid?
The InChIKey is PQCKDGWGCYLUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c1-2-3-8-4-6-9(7-5-8)13(10,11)12/h2,4-7H,1,3H2,(H,10,11,12).
What are the key properties of 4-prop-2-enylbenzenesulfonic acid?
4-prop-2-enylbenzenesulfonic acid has a molecular weight of 198.24 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enylbenzenesulfonic acid is sourced from PubChem (CID 19098643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).