1-phenylprop-2-ene-1-sulfonic acid

C18H20O6S2 — CID 158794272

IUPAC1-phenylprop-2-ene-1-sulfonic acid
SMILESC=CC(c1ccccc1)S(=O)(=O)O.C=CC(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/2C9H10O3S/c2*1-2-9(13(10,11)12)8-6-4-3-5-7-8/h2*2-7,9H,1H2,(H,10,11,12)
InChIKeyISRBUVUJDFHTHX-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.60
Rot. Bonds6

About 1-phenylprop-2-ene-1-sulfonic acid

1-phenylprop-2-ene-1-sulfonic acid (PubChem CID 158794272) has the molecular formula C18H20O6S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-phenylprop-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name1-phenylprop-2-ene-1-sulfonic acid
PubChem CID158794272
Molecular FormulaC18H20O6S2
Molecular Weight396.49 g/mol
Exact Mass396.07
IUPAC Name1-phenylprop-2-ene-1-sulfonic acid
SMILESC=CC(c1ccccc1)S(=O)(=O)O.C=CC(c1ccccc1)S(=O)(=O)O
InChIInChI=1S/2C9H10O3S/c2*1-2-9(13(10,11)12)8-6-4-3-5-7-8/h2*2-7,9H,1H2,(H,10,11,12)
InChIKeyISRBUVUJDFHTHX-UHFFFAOYSA-N
XLogP3.60
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-phenylprop-2-ene-1-sulfonic 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

phenyl(phosphanyl)methanesulfonic acid
CID 150026989
1-phenyl-2-prop-2-enylpent-4-en-1-amine;sulfuric acid
CID 175100507
1-phenylethanesulfonic acid
CID 10997746
sodium;hydride;phenylmethanedisulfonic acid
CID 174651306
benzene;1-phenylprop-2-en-1-ol
CID 174884403
1-phenylethanesulfonic acid;hydrochloride
CID 174640646
tributyl(1-phenylprop-2-enyl)-λ4-sulfane
CID 69194174
[(1R,2S)-1-ethenyl-2-phenylbut-3-enyl]benzene
CID 12573330
penta-1,4-dien-3-ylbenzene
CID 15879286
1-(1-phenylprop-2-enyldisulfanyl)prop-2-enylbenzene
CID 87154627
[(1R)-1-[(1R)-1-phenylprop-2-enyl]sulfanylprop-2-enyl]benzene
CID 141305061
phenylmethanediamine;sulfuric acid
CID 173298028

Frequently Asked Questions

What is the IUPAC name of 1-phenylprop-2-ene-1-sulfonic acid?
The IUPAC name of 1-phenylprop-2-ene-1-sulfonic acid (CID 158794272) is 1-phenylprop-2-ene-1-sulfonic acid.
What is the SMILES notation for 1-phenylprop-2-ene-1-sulfonic acid?
The canonical SMILES for 1-phenylprop-2-ene-1-sulfonic acid is C=CC(c1ccccc1)S(=O)(=O)O.C=CC(c1ccccc1)S(=O)(=O)O.
What is the InChIKey of 1-phenylprop-2-ene-1-sulfonic acid?
The InChIKey is ISRBUVUJDFHTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H10O3S/c2*1-2-9(13(10,11)12)8-6-4-3-5-7-8/h2*2-7,9H,1H2,(H,10,11,12).
What are the key properties of 1-phenylprop-2-ene-1-sulfonic acid?
1-phenylprop-2-ene-1-sulfonic acid has a molecular weight of 396.49 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylprop-2-ene-1-sulfonic acid is sourced from PubChem (CID 158794272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).