3-(4-ethenylphenyl)butane-2-sulfonic acid

C12H16O3S — CID 166153139

IUPAC3-(4-ethenylphenyl)butane-2-sulfonic acid
SMILESC=Cc1ccc(C(C)C(C)S(=O)(=O)O)cc1
InChIInChI=1S/C12H16O3S/c1-4-11-5-7-12(8-6-11)9(2)10(3)16(13,14)15/h4-10H,1H2,2-3H3,(H,13,14,15)
InChIKeyKGOKZTVCPKYRMI-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.71
Rot. Bonds4

About 3-(4-ethenylphenyl)butane-2-sulfonic acid

3-(4-ethenylphenyl)butane-2-sulfonic acid (PubChem CID 166153139) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 3-(4-ethenylphenyl)butane-2-sulfonic acid.

Molecular Properties

Compound Name3-(4-ethenylphenyl)butane-2-sulfonic acid
PubChem CID166153139
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name3-(4-ethenylphenyl)butane-2-sulfonic acid
SMILESC=Cc1ccc(C(C)C(C)S(=O)(=O)O)cc1
InChIInChI=1S/C12H16O3S/c1-4-11-5-7-12(8-6-11)9(2)10(3)16(13,14)15/h4-10H,1H2,2-3H3,(H,13,14,15)
InChIKeyKGOKZTVCPKYRMI-UHFFFAOYSA-N
XLogP2.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.71
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-ethenylphenyl)-hydroxymethoxy]-1,1-difluoropropane-1-sulfonic acid
CID 160872272
4-ethenylbenzenesulfonic acid;methanol
CID 172742090
(1R,2R)-1,2-bis(4-ethenylphenyl)ethane-1,2-diol
CID 11747528
[4-(3-methylpentan-2-yl)phenyl] 4-ethenylbenzenesulfonate
CID 147745645
3-(4-ethenylphenyl)butan-2-yloxy-trimethylsilane
CID 139631311
4-ethenylphenol;propan-2-ol
CID 159910746
azanium 1-(4-ethenylphenyl)-2,2-dimethylpropane-1-sulfonate
CID 168872999
1-(4-ethenylphenyl)propan-1-ol
CID 57179237
1-ethenyl-4-[1-[2-(4-ethenylphenyl)propoxy]propan-2-yl]benzene
CID 139791979
N-[1-(4-ethenylphenyl)ethyl]octadecan-1-amine
CID 20554605
1,4-bis(ethenyl)benzene;urea
CID 18766675
ethane;1-ethenyl-4-pentan-2-ylbenzene
CID 178004325

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethenylphenyl)butane-2-sulfonic acid?
The IUPAC name of 3-(4-ethenylphenyl)butane-2-sulfonic acid (CID 166153139) is 3-(4-ethenylphenyl)butane-2-sulfonic acid.
What is the SMILES notation for 3-(4-ethenylphenyl)butane-2-sulfonic acid?
The canonical SMILES for 3-(4-ethenylphenyl)butane-2-sulfonic acid is C=Cc1ccc(C(C)C(C)S(=O)(=O)O)cc1.
What is the InChIKey of 3-(4-ethenylphenyl)butane-2-sulfonic acid?
The InChIKey is KGOKZTVCPKYRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-4-11-5-7-12(8-6-11)9(2)10(3)16(13,14)15/h4-10H,1H2,2-3H3,(H,13,14,15).
What are the key properties of 3-(4-ethenylphenyl)butane-2-sulfonic acid?
3-(4-ethenylphenyl)butane-2-sulfonic acid has a molecular weight of 240.32 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethenylphenyl)butane-2-sulfonic acid is sourced from PubChem (CID 166153139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).