CID 174625077

C5H7NO6S2 — CID 174625077

IUPAC—
SMILESO=S(=O)(O)S(=O)(=O)O.c1ccncc1
InChIInChI=1S/C5H5N.H2O6S2/c1-2-4-6-5-3-1;1-7(2,3)8(4,5)6/h1-5H;(H,1,2,3)(H,4,5,6)
InChIKeyZHCUCTOIPQZKGV-UHFFFAOYSA-N
MW241.25 g/mol
LogP-0.24
Rot. Bonds1

About CID 174625077

CID 174625077 (PubChem CID 174625077) has the molecular formula C5H7NO6S2 and a molecular weight of 241.25 g/mol.

Molecular Properties

Compound NameCID 174625077
PubChem CID174625077
Molecular FormulaC5H7NO6S2
Molecular Weight241.25 g/mol
Exact Mass240.97
IUPAC Name—
SMILESO=S(=O)(O)S(=O)(=O)O.c1ccncc1
InChIInChI=1S/C5H5N.H2O6S2/c1-2-4-6-5-3-1;1-7(2,3)8(4,5)6/h1-5H;(H,1,2,3)(H,4,5,6)
InChIKeyZHCUCTOIPQZKGV-UHFFFAOYSA-N
XLogP-0.24
TPSA121.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174625077?
The IUPAC name of CID 174625077 (CID 174625077) is not available.
What is the SMILES notation for CID 174625077?
The canonical SMILES for CID 174625077 is O=S(=O)(O)S(=O)(=O)O.c1ccncc1.
What is the InChIKey of CID 174625077?
The InChIKey is ZHCUCTOIPQZKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N.H2O6S2/c1-2-4-6-5-3-1;1-7(2,3)8(4,5)6/h1-5H;(H,1,2,3)(H,4,5,6).
What are the key properties of CID 174625077?
CID 174625077 has a molecular weight of 241.25 g/mol, XLogP of -0.24, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174625077 is sourced from PubChem (CID 174625077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).