2-(thiophene-3-carbonyloxy)ethanesulfonic acid

C7H8O5S2 — CID 129061901

IUPAC2-(thiophene-3-carbonyloxy)ethanesulfonic acid
SMILESO=C(OCCS(=O)(=O)O)c1ccsc1
InChIInChI=1S/C7H8O5S2/c8-7(6-1-3-13-5-6)12-2-4-14(9,10)11/h1,3,5H,2,4H2,(H,9,10,11)
InChIKeySNPPBZZLIDXSHP-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.79
Rot. Bonds4

About 2-(thiophene-3-carbonyloxy)ethanesulfonic acid

2-(thiophene-3-carbonyloxy)ethanesulfonic acid (PubChem CID 129061901) has the molecular formula C7H8O5S2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-(thiophene-3-carbonyloxy)ethanesulfonic acid.

Molecular Properties

Compound Name2-(thiophene-3-carbonyloxy)ethanesulfonic acid
PubChem CID129061901
Molecular FormulaC7H8O5S2
Molecular Weight236.27 g/mol
Exact Mass235.98
IUPAC Name2-(thiophene-3-carbonyloxy)ethanesulfonic acid
SMILESO=C(OCCS(=O)(=O)O)c1ccsc1
InChIInChI=1S/C7H8O5S2/c8-7(6-1-3-13-5-6)12-2-4-14(9,10)11/h1,3,5H,2,4H2,(H,9,10,11)
InChIKeySNPPBZZLIDXSHP-UHFFFAOYSA-N
XLogP0.79
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(thiophene-3-carbonyloxy)ethanesulfonic acid 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

(4-amino-4-oxobutyl) thiophene-3-carboxylate
CID 71974804
1,1-difluoro-2-(thiophene-3-carbonyloxy)ethanesulfonic acid
CID 129070107
2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl thiophene-3-carboxylate
CID 162508370
2-benzamidoethyl thiophene-3-carboxylate
CID 71987556
2-(4-nitrobenzoyl)oxyethanesulfonic acid
CID 129061939
2-(3-amino-4-fluorobenzoyl)oxyethanesulfonic acid
CID 129061793
2-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyethanesulfonic acid
CID 161134814
2-(4-piperidin-1-ylbenzoyl)oxyethanesulfonic acid
CID 129061932
2-(2,6-difluorobenzoyl)oxyethanesulfonic acid
CID 129061837
2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonic acid
CID 58372354
2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonic acid
CID 134237615
6-thiophen-3-yloxyhexane-1-sulfonic acid
CID 87451736

Frequently Asked Questions

What is the IUPAC name of 2-(thiophene-3-carbonyloxy)ethanesulfonic acid?
The IUPAC name of 2-(thiophene-3-carbonyloxy)ethanesulfonic acid (CID 129061901) is 2-(thiophene-3-carbonyloxy)ethanesulfonic acid.
What is the SMILES notation for 2-(thiophene-3-carbonyloxy)ethanesulfonic acid?
The canonical SMILES for 2-(thiophene-3-carbonyloxy)ethanesulfonic acid is O=C(OCCS(=O)(=O)O)c1ccsc1.
What is the InChIKey of 2-(thiophene-3-carbonyloxy)ethanesulfonic acid?
The InChIKey is SNPPBZZLIDXSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O5S2/c8-7(6-1-3-13-5-6)12-2-4-14(9,10)11/h1,3,5H,2,4H2,(H,9,10,11).
What are the key properties of 2-(thiophene-3-carbonyloxy)ethanesulfonic acid?
2-(thiophene-3-carbonyloxy)ethanesulfonic acid has a molecular weight of 236.27 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiophene-3-carbonyloxy)ethanesulfonic acid is sourced from PubChem (CID 129061901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).