sodium;benzenesulfonic acid;prop-1-ene;prop-2-enyl naphthalene-1-sulfonate

C22H23NaO6S2 — CID 175596236

IUPACsodium;benzenesulfonic acid;prop-1-ene;prop-2-enyl naphthalene-1-sulfonate
SMILESC=CCOS(=O)(=O)c1cccc2ccccc12.C=C[CH2-].O=S(=O)(O)c1ccccc1.[Na+]
InChIInChI=1S/C13H12O3S.C6H6O3S.C3H5.Na/c1-2-10-16-17(14,15)13-9-5-7-11-6-3-4-8-12(11)13;7-10(8,9)6-4-2-1-3-5-6;1-3-2;/h2-9H,1,10H2;1-5H,(H,7,8,9);3H,1-2H2;/q;;-1;+1
InChIKeyDEJMMJAAODNFML-UHFFFAOYSA-N
MW470.54 g/mol
LogP1.67
Rot. Bonds5

About sodium;benzenesulfonic acid;prop-1-ene;prop-2-enyl naphthalene-1-sulfonate

sodium;benzenesulfonic acid;prop-1-ene;prop-2-enyl naphthalene-1-sulfonate (PubChem CID 175596236) has the molecular formula C22H23NaO6S2 and a molecular weight of 470.54 g/mol. Its IUPAC name is sodium;benzenesulfonic acid;prop-1-ene;prop-2-enyl naphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium;benzenesulfonic acid;prop-1-ene;prop-2-enyl naphthalene-1-sulfonate
PubChem CID175596236
Molecular FormulaC22H23NaO6S2
Molecular Weight470.54 g/mol
Exact Mass470.08
IUPAC Namesodium;benzenesulfonic acid;prop-1-ene;prop-2-enyl naphthalene-1-sulfonate
SMILESC=CCOS(=O)(=O)c1cccc2ccccc12.C=C[CH2-].O=S(=O)(O)c1ccccc1.[Na+]
InChIInChI=1S/C13H12O3S.C6H6O3S.C3H5.Na/c1-2-10-16-17(14,15)13-9-5-7-11-6-3-4-8-12(11)13;7-10(8,9)6-4-2-1-3-5-6;1-3-2;/h2-9H,1,10H2;1-5H,(H,7,8,9);3H,1-2H2;/q;;-1;+1
InChIKeyDEJMMJAAODNFML-UHFFFAOYSA-N
XLogP1.67
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium;benzenesulfonic acid;prop-1-ene;prop-2-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

Frequently Asked Questions

What is the IUPAC name of sodium;benzenesulfonic acid;prop-1-ene;prop-2-enyl naphthalene-1-sulfonate?
The IUPAC name of sodium;benzenesulfonic acid;prop-1-ene;prop-2-enyl naphthalene-1-sulfonate (CID 175596236) is sodium;benzenesulfonic acid;prop-1-ene;prop-2-enyl naphthalene-1-sulfonate.
What is the SMILES notation for sodium;benzenesulfonic acid;prop-1-ene;prop-2-enyl naphthalene-1-sulfonate?
The canonical SMILES for sodium;benzenesulfonic acid;prop-1-ene;prop-2-enyl naphthalene-1-sulfonate is C=CCOS(=O)(=O)c1cccc2ccccc12.C=C[CH2-].O=S(=O)(O)c1ccccc1.[Na+].
What is the InChIKey of sodium;benzenesulfonic acid;prop-1-ene;prop-2-enyl naphthalene-1-sulfonate?
The InChIKey is DEJMMJAAODNFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3S.C6H6O3S.C3H5.Na/c1-2-10-16-17(14,15)13-9-5-7-11-6-3-4-8-12(11)13;7-10(8,9)6-4-2-1-3-5-6;1-3-2;/h2-9H,1,10H2;1-5H,(H,7,8,9);3H,1-2H2;/q;;-1;+1.
What are the key properties of sodium;benzenesulfonic acid;prop-1-ene;prop-2-enyl naphthalene-1-sulfonate?
sodium;benzenesulfonic acid;prop-1-ene;prop-2-enyl naphthalene-1-sulfonate has a molecular weight of 470.54 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzenesulfonic acid;prop-1-ene;prop-2-enyl naphthalene-1-sulfonate is sourced from PubChem (CID 175596236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).