[3-(3-hydroxypropoxy)-5-methylphenyl] naphthalene-1-sulfonate

C20H20O5S — CID 54280574

IUPAC[3-(3-hydroxypropoxy)-5-methylphenyl] naphthalene-1-sulfonate
SMILESCc1cc(OCCCO)cc(OS(=O)(=O)c2cccc3ccccc23)c1
InChIInChI=1S/C20H20O5S/c1-15-12-17(24-11-5-10-21)14-18(13-15)25-26(22,23)20-9-4-7-16-6-2-3-8-19(16)20/h2-4,6-9,12-14,21H,5,10-11H2,1H3
InChIKeyRQMQHNNPGOKINL-UHFFFAOYSA-N
MW372.44 g/mol
LogP3.68
Rot. Bonds7

About [3-(3-hydroxypropoxy)-5-methylphenyl] naphthalene-1-sulfonate

[3-(3-hydroxypropoxy)-5-methylphenyl] naphthalene-1-sulfonate (PubChem CID 54280574) has the molecular formula C20H20O5S and a molecular weight of 372.44 g/mol. Its IUPAC name is [3-(3-hydroxypropoxy)-5-methylphenyl] naphthalene-1-sulfonate.

Molecular Properties

Compound Name[3-(3-hydroxypropoxy)-5-methylphenyl] naphthalene-1-sulfonate
PubChem CID54280574
Molecular FormulaC20H20O5S
Molecular Weight372.44 g/mol
Exact Mass372.10
IUPAC Name[3-(3-hydroxypropoxy)-5-methylphenyl] naphthalene-1-sulfonate
SMILESCc1cc(OCCCO)cc(OS(=O)(=O)c2cccc3ccccc23)c1
InChIInChI=1S/C20H20O5S/c1-15-12-17(24-11-5-10-21)14-18(13-15)25-26(22,23)20-9-4-7-16-6-2-3-8-19(16)20/h2-4,6-9,12-14,21H,5,10-11H2,1H3
InChIKeyRQMQHNNPGOKINL-UHFFFAOYSA-N
XLogP3.68
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-(3-hydroxypropoxy)-5-methylphenyl] 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 [3-(3-hydroxypropoxy)-5-methylphenyl] naphthalene-1-sulfonate?
The IUPAC name of [3-(3-hydroxypropoxy)-5-methylphenyl] naphthalene-1-sulfonate (CID 54280574) is [3-(3-hydroxypropoxy)-5-methylphenyl] naphthalene-1-sulfonate.
What is the SMILES notation for [3-(3-hydroxypropoxy)-5-methylphenyl] naphthalene-1-sulfonate?
The canonical SMILES for [3-(3-hydroxypropoxy)-5-methylphenyl] naphthalene-1-sulfonate is Cc1cc(OCCCO)cc(OS(=O)(=O)c2cccc3ccccc23)c1.
What is the InChIKey of [3-(3-hydroxypropoxy)-5-methylphenyl] naphthalene-1-sulfonate?
The InChIKey is RQMQHNNPGOKINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O5S/c1-15-12-17(24-11-5-10-21)14-18(13-15)25-26(22,23)20-9-4-7-16-6-2-3-8-19(16)20/h2-4,6-9,12-14,21H,5,10-11H2,1H3.
What are the key properties of [3-(3-hydroxypropoxy)-5-methylphenyl] naphthalene-1-sulfonate?
[3-(3-hydroxypropoxy)-5-methylphenyl] naphthalene-1-sulfonate has a molecular weight of 372.44 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-hydroxypropoxy)-5-methylphenyl] naphthalene-1-sulfonate is sourced from PubChem (CID 54280574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).