3-thiophen-3-yloxypropane-1-sulfonic acid

C7H10O4S2 — CID 23361622

IUPAC3-thiophen-3-yloxypropane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOc1ccsc1
InChIInChI=1S/C7H10O4S2/c8-13(9,10)5-1-3-11-7-2-4-12-6-7/h2,4,6H,1,3,5H2,(H,8,9,10)
InChIKeySRCUCDNALONXDY-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.40
Rot. Bonds5

About 3-thiophen-3-yloxypropane-1-sulfonic acid

3-thiophen-3-yloxypropane-1-sulfonic acid (PubChem CID 23361622) has the molecular formula C7H10O4S2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-thiophen-3-yloxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-thiophen-3-yloxypropane-1-sulfonic acid
PubChem CID23361622
Molecular FormulaC7H10O4S2
Molecular Weight222.29 g/mol
Exact Mass222.00
IUPAC Name3-thiophen-3-yloxypropane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOc1ccsc1
InChIInChI=1S/C7H10O4S2/c8-13(9,10)5-1-3-11-7-2-4-12-6-7/h2,4,6H,1,3,5H2,(H,8,9,10)
InChIKeySRCUCDNALONXDY-UHFFFAOYSA-N
XLogP1.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-thiophen-3-yloxypropane-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-thiophen-3-yloxypropane-1-sulfonic acid?
The IUPAC name of 3-thiophen-3-yloxypropane-1-sulfonic acid (CID 23361622) is 3-thiophen-3-yloxypropane-1-sulfonic acid.
What is the SMILES notation for 3-thiophen-3-yloxypropane-1-sulfonic acid?
The canonical SMILES for 3-thiophen-3-yloxypropane-1-sulfonic acid is O=S(=O)(O)CCCOc1ccsc1.
What is the InChIKey of 3-thiophen-3-yloxypropane-1-sulfonic acid?
The InChIKey is SRCUCDNALONXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4S2/c8-13(9,10)5-1-3-11-7-2-4-12-6-7/h2,4,6H,1,3,5H2,(H,8,9,10).
What are the key properties of 3-thiophen-3-yloxypropane-1-sulfonic acid?
3-thiophen-3-yloxypropane-1-sulfonic acid has a molecular weight of 222.29 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-3-yloxypropane-1-sulfonic acid is sourced from PubChem (CID 23361622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).