2-ethenylbenzenesulfonic acid

C16H16O6S2 — CID 161490655

IUPAC2-ethenylbenzenesulfonic acid
SMILESC=Cc1ccccc1S(=O)(=O)O.C=Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/2C8H8O3S/c2*1-2-7-5-3-4-6-8(7)12(9,10)11/h2*2-6H,1H2,(H,9,10,11)
InChIKeyWFOHBOFWFISWBS-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.15
Rot. Bonds4

About 2-ethenylbenzenesulfonic acid

2-ethenylbenzenesulfonic acid (PubChem CID 161490655) has the molecular formula C16H16O6S2 and a molecular weight of 368.43 g/mol. Its IUPAC name is 2-ethenylbenzenesulfonic acid.

Molecular Properties

Compound Name2-ethenylbenzenesulfonic acid
PubChem CID161490655
Molecular FormulaC16H16O6S2
Molecular Weight368.43 g/mol
Exact Mass368.04
IUPAC Name2-ethenylbenzenesulfonic acid
SMILESC=Cc1ccccc1S(=O)(=O)O.C=Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/2C8H8O3S/c2*1-2-7-5-3-4-6-8(7)12(9,10)11/h2*2-6H,1H2,(H,9,10,11)
InChIKeyWFOHBOFWFISWBS-UHFFFAOYSA-N
XLogP3.15
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

lithium;2-ethenylbenzenesulfonic acid;hydride
CID 173052957
2-ethenylbenzenesulfonic acid;3-ethylpentan-3-amine
CID 173333892
3-ethenyl-2-[(2-ethenyl-6-sulfophenyl)methyl]benzenesulfonic acid
CID 87493292
2-tert-butyl-3-ethenylbenzenesulfonic acid
CID 19021303
2-ethenylbenzenesulfonic acid;2-(methoxymethyl)prop-2-enamide
CID 88817180
cesium 2-ethenylbenzenesulfonate
CID 87464479
2-[(E)-2-fluoroethenyl]benzenesulfonic acid
CID 87155479
2-hydroxybenzenesulfonic acid;styrene
CID 175395013
4-bromo-2-ethenylbenzenesulfonic acid
CID 21496871
3-amino-2-[(2-ethenylphenyl)methyl]benzenesulfonic acid
CID 88750315
azane;2-ethenyl-4-methylbenzenesulfonic acid
CID 173319527
2-methylbenzenesulfonic acid;prop-1-ene
CID 174326125

Frequently Asked Questions

What is the IUPAC name of 2-ethenylbenzenesulfonic acid?
The IUPAC name of 2-ethenylbenzenesulfonic acid (CID 161490655) is 2-ethenylbenzenesulfonic acid.
What is the SMILES notation for 2-ethenylbenzenesulfonic acid?
The canonical SMILES for 2-ethenylbenzenesulfonic acid is C=Cc1ccccc1S(=O)(=O)O.C=Cc1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-ethenylbenzenesulfonic acid?
The InChIKey is WFOHBOFWFISWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H8O3S/c2*1-2-7-5-3-4-6-8(7)12(9,10)11/h2*2-6H,1H2,(H,9,10,11).
What are the key properties of 2-ethenylbenzenesulfonic acid?
2-ethenylbenzenesulfonic acid has a molecular weight of 368.43 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenylbenzenesulfonic acid is sourced from PubChem (CID 161490655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).