thiophen-3-yl hydrogen sulfate

C4H4O4S2 — CID 59815381

IUPACthiophen-3-yl hydrogen 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)
InChIKeyGMLPZQKCMFHQMN-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.93
Rot. Bonds2

About thiophen-3-yl hydrogen sulfate

thiophen-3-yl hydrogen sulfate (PubChem CID 59815381) has the molecular formula C4H4O4S2 and a molecular weight of 180.21 g/mol. Its IUPAC name is thiophen-3-yl hydrogen sulfate.

Molecular Properties

Compound Namethiophen-3-yl hydrogen sulfate
PubChem CID59815381
Molecular FormulaC4H4O4S2
Molecular Weight180.21 g/mol
Exact Mass179.96
IUPAC Namethiophen-3-yl hydrogen 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)
InChIKeyGMLPZQKCMFHQMN-UHFFFAOYSA-N
XLogP0.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.93
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-yl hydrogen sulfate?
The IUPAC name of thiophen-3-yl hydrogen sulfate (CID 59815381) is thiophen-3-yl hydrogen sulfate.
What is the SMILES notation for thiophen-3-yl hydrogen sulfate?
The canonical SMILES for thiophen-3-yl hydrogen sulfate is O=S(=O)(O)Oc1ccsc1.
What is the InChIKey of thiophen-3-yl hydrogen sulfate?
The InChIKey is GMLPZQKCMFHQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O4S2/c5-10(6,7)8-4-1-2-9-3-4/h1-3H,(H,5,6,7).
What are the key properties of thiophen-3-yl hydrogen sulfate?
thiophen-3-yl hydrogen sulfate has a molecular weight of 180.21 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-3-yl hydrogen sulfate is sourced from PubChem (CID 59815381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).