3-(1-oxothioxanthen-2-yl)oxypropane-1-sulfonic acid

C16H14O5S2 — CID 57197634

IUPAC3-(1-oxothioxanthen-2-yl)oxypropane-1-sulfonic acid
SMILESO=c1c(OCCCS(=O)(=O)O)ccc2sc3ccccc3cc1-2
InChIInChI=1S/C16H14O5S2/c17-16-12-10-11-4-1-2-5-14(11)22-15(12)7-6-13(16)21-8-3-9-23(18,19)20/h1-2,4-7,10H,3,8-9H2,(H,18,19,20)
InChIKeyZIOMVKUWSAKVOH-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.02
Rot. Bonds5

About 3-(1-oxothioxanthen-2-yl)oxypropane-1-sulfonic acid

3-(1-oxothioxanthen-2-yl)oxypropane-1-sulfonic acid (PubChem CID 57197634) has the molecular formula C16H14O5S2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-(1-oxothioxanthen-2-yl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1-oxothioxanthen-2-yl)oxypropane-1-sulfonic acid
PubChem CID57197634
Molecular FormulaC16H14O5S2
Molecular Weight350.42 g/mol
Exact Mass350.03
IUPAC Name3-(1-oxothioxanthen-2-yl)oxypropane-1-sulfonic acid
SMILESO=c1c(OCCCS(=O)(=O)O)ccc2sc3ccccc3cc1-2
InChIInChI=1S/C16H14O5S2/c17-16-12-10-11-4-1-2-5-14(11)22-15(12)7-6-13(16)21-8-3-9-23(18,19)20/h1-2,4-7,10H,3,8-9H2,(H,18,19,20)
InChIKeyZIOMVKUWSAKVOH-UHFFFAOYSA-N
XLogP3.02
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-(1-oxothioxanthen-2-yl)oxypropane-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

Frequently Asked Questions

What is the IUPAC name of 3-(1-oxothioxanthen-2-yl)oxypropane-1-sulfonic acid?
The IUPAC name of 3-(1-oxothioxanthen-2-yl)oxypropane-1-sulfonic acid (CID 57197634) is 3-(1-oxothioxanthen-2-yl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 3-(1-oxothioxanthen-2-yl)oxypropane-1-sulfonic acid?
The canonical SMILES for 3-(1-oxothioxanthen-2-yl)oxypropane-1-sulfonic acid is O=c1c(OCCCS(=O)(=O)O)ccc2sc3ccccc3cc1-2.
What is the InChIKey of 3-(1-oxothioxanthen-2-yl)oxypropane-1-sulfonic acid?
The InChIKey is ZIOMVKUWSAKVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5S2/c17-16-12-10-11-4-1-2-5-14(11)22-15(12)7-6-13(16)21-8-3-9-23(18,19)20/h1-2,4-7,10H,3,8-9H2,(H,18,19,20).
What are the key properties of 3-(1-oxothioxanthen-2-yl)oxypropane-1-sulfonic acid?
3-(1-oxothioxanthen-2-yl)oxypropane-1-sulfonic acid has a molecular weight of 350.42 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-oxothioxanthen-2-yl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 57197634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).