[(E)-prop-1-enyl] naphthalene-1-sulfonate

C13H12O3S — CID 91388365

IUPAC[(E)-prop-1-enyl] naphthalene-1-sulfonate
SMILESC/C=C/OS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C13H12O3S/c1-2-10-16-17(14,15)13-9-5-7-11-6-3-4-8-12(11)13/h2-10H,1H3/b10-2+
InChIKeyIJSWNZGQKXSDKU-WTDSWWLTSA-N
MW248.30 g/mol
LogP3.08
Rot. Bonds3

About [(E)-prop-1-enyl] naphthalene-1-sulfonate

[(E)-prop-1-enyl] naphthalene-1-sulfonate (PubChem CID 91388365) has the molecular formula C13H12O3S and a molecular weight of 248.30 g/mol. Its IUPAC name is [(E)-prop-1-enyl] naphthalene-1-sulfonate.

Molecular Properties

Compound Name[(E)-prop-1-enyl] naphthalene-1-sulfonate
PubChem CID91388365
Molecular FormulaC13H12O3S
Molecular Weight248.30 g/mol
Exact Mass248.05
IUPAC Name[(E)-prop-1-enyl] naphthalene-1-sulfonate
SMILESC/C=C/OS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C13H12O3S/c1-2-10-16-17(14,15)13-9-5-7-11-6-3-4-8-12(11)13/h2-10H,1H3/b10-2+
InChIKeyIJSWNZGQKXSDKU-WTDSWWLTSA-N
XLogP3.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(E)-prop-1-enyl] naphthalene-1-sulfonate 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

formaldehyde;methyl naphthalene-1-sulfonate
CID 87369958
tert-butyl naphthalene-1-sulfonate
CID 22062611
naphthalene;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate
CID 175041270
sodium;tert-butyl naphthalene-1-sulfonate;hydride
CID 173385942
naphthalen-1-ylsulfonyloxysulfinyl naphthalene-1-sulfonate
CID 174434530
barium(2+);hydride;naphthalen-1-ylsulfonyloxymethyl naphthalene-1-sulfonate
CID 174997305
1-methylsulfonylnaphthalene
CID 11206535
CID 57352872
CID 57352872
naphthalen-1-ylsulfonyl prop-2-eneperoxoate
CID 141219557
tetracosyl naphthalene-1-sulfonate
CID 158617627
Dialuminumtris[methylenebisnaphthalenesulfonate]
CID 118856365
CID 175921025
CID 175921025

Frequently Asked Questions

What is the IUPAC name of [(E)-prop-1-enyl] naphthalene-1-sulfonate?
The IUPAC name of [(E)-prop-1-enyl] naphthalene-1-sulfonate (CID 91388365) is [(E)-prop-1-enyl] naphthalene-1-sulfonate.
What is the SMILES notation for [(E)-prop-1-enyl] naphthalene-1-sulfonate?
The canonical SMILES for [(E)-prop-1-enyl] naphthalene-1-sulfonate is C/C=C/OS(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of [(E)-prop-1-enyl] naphthalene-1-sulfonate?
The InChIKey is IJSWNZGQKXSDKU-WTDSWWLTSA-N. The full InChI is InChI=1S/C13H12O3S/c1-2-10-16-17(14,15)13-9-5-7-11-6-3-4-8-12(11)13/h2-10H,1H3/b10-2+.
What are the key properties of [(E)-prop-1-enyl] naphthalene-1-sulfonate?
[(E)-prop-1-enyl] naphthalene-1-sulfonate has a molecular weight of 248.30 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-prop-1-enyl] naphthalene-1-sulfonate is sourced from PubChem (CID 91388365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).