2-hydroxy-2-(4-methylthiophen-3-yl)ethanesulfonic acid

C7H10O4S2 — CID 175129954

IUPAC2-hydroxy-2-(4-methylthiophen-3-yl)ethanesulfonic acid
SMILESCc1cscc1C(O)CS(=O)(=O)O
InChIInChI=1S/C7H10O4S2/c1-5-2-12-3-6(5)7(8)4-13(9,10)11/h2-3,7-8H,4H2,1H3,(H,9,10,11)
InChIKeyCTCBDVURZDIHRY-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.98
Rot. Bonds3

About 2-hydroxy-2-(4-methylthiophen-3-yl)ethanesulfonic acid

2-hydroxy-2-(4-methylthiophen-3-yl)ethanesulfonic acid (PubChem CID 175129954) has the molecular formula C7H10O4S2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-hydroxy-2-(4-methylthiophen-3-yl)ethanesulfonic acid.

Molecular Properties

Compound Name2-hydroxy-2-(4-methylthiophen-3-yl)ethanesulfonic acid
PubChem CID175129954
Molecular FormulaC7H10O4S2
Molecular Weight222.29 g/mol
Exact Mass222.00
IUPAC Name2-hydroxy-2-(4-methylthiophen-3-yl)ethanesulfonic acid
SMILESCc1cscc1C(O)CS(=O)(=O)O
InChIInChI=1S/C7H10O4S2/c1-5-2-12-3-6(5)7(8)4-13(9,10)11/h2-3,7-8H,4H2,1H3,(H,9,10,11)
InChIKeyCTCBDVURZDIHRY-UHFFFAOYSA-N
XLogP0.98
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-hydroxy-2-(4-methylthiophen-3-yl)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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(4-methylthiophen-3-yl)ethanesulfonic acid?
The IUPAC name of 2-hydroxy-2-(4-methylthiophen-3-yl)ethanesulfonic acid (CID 175129954) is 2-hydroxy-2-(4-methylthiophen-3-yl)ethanesulfonic acid.
What is the SMILES notation for 2-hydroxy-2-(4-methylthiophen-3-yl)ethanesulfonic acid?
The canonical SMILES for 2-hydroxy-2-(4-methylthiophen-3-yl)ethanesulfonic acid is Cc1cscc1C(O)CS(=O)(=O)O.
What is the InChIKey of 2-hydroxy-2-(4-methylthiophen-3-yl)ethanesulfonic acid?
The InChIKey is CTCBDVURZDIHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4S2/c1-5-2-12-3-6(5)7(8)4-13(9,10)11/h2-3,7-8H,4H2,1H3,(H,9,10,11).
What are the key properties of 2-hydroxy-2-(4-methylthiophen-3-yl)ethanesulfonic acid?
2-hydroxy-2-(4-methylthiophen-3-yl)ethanesulfonic acid has a molecular weight of 222.29 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(4-methylthiophen-3-yl)ethanesulfonic acid is sourced from PubChem (CID 175129954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).