3-ethenyl-2-[(2-ethenyl-6-sulfophenyl)methyl]benzenesulfonic acid

C17H16O6S2 — CID 87493292

IUPAC3-ethenyl-2-[(2-ethenyl-6-sulfophenyl)methyl]benzenesulfonic acid
SMILESC=Cc1cccc(S(=O)(=O)O)c1Cc1c(C=C)cccc1S(=O)(=O)O
InChIInChI=1S/C17H16O6S2/c1-3-12-7-5-9-16(24(18,19)20)14(12)11-15-13(4-2)8-6-10-17(15)25(21,22)23/h3-10H,1-2,11H2,(H,18,19,20)(H,21,22,23)
InChIKeyNCTXUQLUPPHZIX-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.06
Rot. Bonds6

About 3-ethenyl-2-[(2-ethenyl-6-sulfophenyl)methyl]benzenesulfonic acid

3-ethenyl-2-[(2-ethenyl-6-sulfophenyl)methyl]benzenesulfonic acid (PubChem CID 87493292) has the molecular formula C17H16O6S2 and a molecular weight of 380.44 g/mol. Its IUPAC name is 3-ethenyl-2-[(2-ethenyl-6-sulfophenyl)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-ethenyl-2-[(2-ethenyl-6-sulfophenyl)methyl]benzenesulfonic acid
PubChem CID87493292
Molecular FormulaC17H16O6S2
Molecular Weight380.44 g/mol
Exact Mass380.04
IUPAC Name3-ethenyl-2-[(2-ethenyl-6-sulfophenyl)methyl]benzenesulfonic acid
SMILESC=Cc1cccc(S(=O)(=O)O)c1Cc1c(C=C)cccc1S(=O)(=O)O
InChIInChI=1S/C17H16O6S2/c1-3-12-7-5-9-16(24(18,19)20)14(12)11-15-13(4-2)8-6-10-17(15)25(21,22)23/h3-10H,1-2,11H2,(H,18,19,20)(H,21,22,23)
InChIKeyNCTXUQLUPPHZIX-UHFFFAOYSA-N
XLogP3.06
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-ethenyl-2-[(2-ethenyl-6-sulfophenyl)methyl]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethenylbenzenesulfonic acid
CID 161490655
3-amino-2-[(2-ethenylphenyl)methyl]benzenesulfonic acid
CID 88750315
lithium;2-ethenylbenzenesulfonic acid;hydride
CID 173052957
2-tert-butyl-3-ethenylbenzenesulfonic acid
CID 19021303
2-ethenylbenzenesulfonic acid;3-ethylpentan-3-amine
CID 173333892
sodium 3-ethenyl-2-ethylbenzenesulfonate
CID 88933140
2-(aminomethyl)-3-prop-2-enoylbenzenesulfonic acid
CID 175698504
2-ethenylbenzenesulfonic acid;2-(methoxymethyl)prop-2-enamide
CID 88817180
2-ethyl-3-trihydroxysilylbenzenesulfonic acid
CID 169227932
2-ethyl-3-(ethylamino)benzenesulfonic acid
CID 54128758
2,3-dichloro-4-ethenylbenzenesulfonic acid
CID 20549537
2-hydroxybenzenesulfonic acid;styrene
CID 175395013

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-2-[(2-ethenyl-6-sulfophenyl)methyl]benzenesulfonic acid?
The IUPAC name of 3-ethenyl-2-[(2-ethenyl-6-sulfophenyl)methyl]benzenesulfonic acid (CID 87493292) is 3-ethenyl-2-[(2-ethenyl-6-sulfophenyl)methyl]benzenesulfonic acid.
What is the SMILES notation for 3-ethenyl-2-[(2-ethenyl-6-sulfophenyl)methyl]benzenesulfonic acid?
The canonical SMILES for 3-ethenyl-2-[(2-ethenyl-6-sulfophenyl)methyl]benzenesulfonic acid is C=Cc1cccc(S(=O)(=O)O)c1Cc1c(C=C)cccc1S(=O)(=O)O.
What is the InChIKey of 3-ethenyl-2-[(2-ethenyl-6-sulfophenyl)methyl]benzenesulfonic acid?
The InChIKey is NCTXUQLUPPHZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6S2/c1-3-12-7-5-9-16(24(18,19)20)14(12)11-15-13(4-2)8-6-10-17(15)25(21,22)23/h3-10H,1-2,11H2,(H,18,19,20)(H,21,22,23).
What are the key properties of 3-ethenyl-2-[(2-ethenyl-6-sulfophenyl)methyl]benzenesulfonic acid?
3-ethenyl-2-[(2-ethenyl-6-sulfophenyl)methyl]benzenesulfonic acid has a molecular weight of 380.44 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-2-[(2-ethenyl-6-sulfophenyl)methyl]benzenesulfonic acid is sourced from PubChem (CID 87493292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).