thiophen-3-yloxymethanesulfonic acid

C5H6O4S2 — CID 139766978

IUPACthiophen-3-yloxymethanesulfonic acid
SMILESO=S(=O)(O)COc1ccsc1
InChIInChI=1S/C5H6O4S2/c6-11(7,8)4-9-5-1-2-10-3-5/h1-3H,4H2,(H,6,7,8)
InChIKeyLGYGUBDWTXXXRM-UHFFFAOYSA-N
MW194.23 g/mol
LogP0.97
Rot. Bonds3

About thiophen-3-yloxymethanesulfonic acid

thiophen-3-yloxymethanesulfonic acid (PubChem CID 139766978) has the molecular formula C5H6O4S2 and a molecular weight of 194.23 g/mol. Its IUPAC name is thiophen-3-yloxymethanesulfonic acid.

Molecular Properties

Compound Namethiophen-3-yloxymethanesulfonic acid
PubChem CID139766978
Molecular FormulaC5H6O4S2
Molecular Weight194.23 g/mol
Exact Mass193.97
IUPAC Namethiophen-3-yloxymethanesulfonic acid
SMILESO=S(=O)(O)COc1ccsc1
InChIInChI=1S/C5H6O4S2/c6-11(7,8)4-9-5-1-2-10-3-5/h1-3H,4H2,(H,6,7,8)
InChIKeyLGYGUBDWTXXXRM-UHFFFAOYSA-N
XLogP0.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 50.97
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 thiophen-3-yloxymethanesulfonic acid?
The IUPAC name of thiophen-3-yloxymethanesulfonic acid (CID 139766978) is thiophen-3-yloxymethanesulfonic acid.
What is the SMILES notation for thiophen-3-yloxymethanesulfonic acid?
The canonical SMILES for thiophen-3-yloxymethanesulfonic acid is O=S(=O)(O)COc1ccsc1.
What is the InChIKey of thiophen-3-yloxymethanesulfonic acid?
The InChIKey is LGYGUBDWTXXXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O4S2/c6-11(7,8)4-9-5-1-2-10-3-5/h1-3H,4H2,(H,6,7,8).
What are the key properties of thiophen-3-yloxymethanesulfonic acid?
thiophen-3-yloxymethanesulfonic acid has a molecular weight of 194.23 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-3-yloxymethanesulfonic acid is sourced from PubChem (CID 139766978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).