2-(4-methylthiophen-3-yl)oxyethanesulfonic acid

C7H10O4S2 — CID 10977033

IUPAC2-(4-methylthiophen-3-yl)oxyethanesulfonic acid
SMILESCc1cscc1OCCS(=O)(=O)O
InChIInChI=1S/C7H10O4S2/c1-6-4-12-5-7(6)11-2-3-13(8,9)10/h4-5H,2-3H2,1H3,(H,8,9,10)
InChIKeyGKNQMOUWEDAGCV-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.32
Rot. Bonds4

About 2-(4-methylthiophen-3-yl)oxyethanesulfonic acid

2-(4-methylthiophen-3-yl)oxyethanesulfonic acid (PubChem CID 10977033) has the molecular formula C7H10O4S2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-(4-methylthiophen-3-yl)oxyethanesulfonic acid.

Molecular Properties

Compound Name2-(4-methylthiophen-3-yl)oxyethanesulfonic acid
PubChem CID10977033
Molecular FormulaC7H10O4S2
Molecular Weight222.29 g/mol
Exact Mass222.00
IUPAC Name2-(4-methylthiophen-3-yl)oxyethanesulfonic acid
SMILESCc1cscc1OCCS(=O)(=O)O
InChIInChI=1S/C7H10O4S2/c1-6-4-12-5-7(6)11-2-3-13(8,9)10/h4-5H,2-3H2,1H3,(H,8,9,10)
InChIKeyGKNQMOUWEDAGCV-UHFFFAOYSA-N
XLogP1.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylthiophen-3-yl)oxyethanesulfonic acid?
The IUPAC name of 2-(4-methylthiophen-3-yl)oxyethanesulfonic acid (CID 10977033) is 2-(4-methylthiophen-3-yl)oxyethanesulfonic acid.
What is the SMILES notation for 2-(4-methylthiophen-3-yl)oxyethanesulfonic acid?
The canonical SMILES for 2-(4-methylthiophen-3-yl)oxyethanesulfonic acid is Cc1cscc1OCCS(=O)(=O)O.
What is the InChIKey of 2-(4-methylthiophen-3-yl)oxyethanesulfonic acid?
The InChIKey is GKNQMOUWEDAGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4S2/c1-6-4-12-5-7(6)11-2-3-13(8,9)10/h4-5H,2-3H2,1H3,(H,8,9,10).
What are the key properties of 2-(4-methylthiophen-3-yl)oxyethanesulfonic acid?
2-(4-methylthiophen-3-yl)oxyethanesulfonic acid has a molecular weight of 222.29 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylthiophen-3-yl)oxyethanesulfonic acid is sourced from PubChem (CID 10977033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).