thiophen-3-yl sulfate

C4H3O4S2- — CID 59815380

IUPACthiophen-3-yl sulfate
SMILESO=S(=O)([O-])Oc1ccsc1
InChIInChI=1S/C4H4O4S2/c5-10(6,7)8-4-1-2-9-3-4/h1-3H,(H,5,6,7)/p-1
InChIKeyGMLPZQKCMFHQMN-UHFFFAOYSA-M
MW179.20 g/mol
LogP0.59
Rot. Bonds2

About thiophen-3-yl sulfate

thiophen-3-yl sulfate (PubChem CID 59815380) has the molecular formula C4H3O4S2- and a molecular weight of 179.20 g/mol. Its IUPAC name is thiophen-3-yl sulfate.

Molecular Properties

Compound Namethiophen-3-yl sulfate
PubChem CID59815380
Molecular FormulaC4H3O4S2-
Molecular Weight179.20 g/mol
Exact Mass178.95
IUPAC Namethiophen-3-yl sulfate
SMILESO=S(=O)([O-])Oc1ccsc1
InChIInChI=1S/C4H4O4S2/c5-10(6,7)8-4-1-2-9-3-4/h1-3H,(H,5,6,7)/p-1
InChIKeyGMLPZQKCMFHQMN-UHFFFAOYSA-M
XLogP0.59
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of thiophen-3-yl sulfate?
The IUPAC name of thiophen-3-yl sulfate (CID 59815380) is thiophen-3-yl sulfate.
What is the SMILES notation for thiophen-3-yl sulfate?
The canonical SMILES for thiophen-3-yl sulfate is O=S(=O)([O-])Oc1ccsc1.
What is the InChIKey of thiophen-3-yl sulfate?
The InChIKey is GMLPZQKCMFHQMN-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H4O4S2/c5-10(6,7)8-4-1-2-9-3-4/h1-3H,(H,5,6,7)/p-1.
What are the key properties of thiophen-3-yl sulfate?
thiophen-3-yl sulfate has a molecular weight of 179.20 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-3-yl sulfate is sourced from PubChem (CID 59815380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).