1-cyanoethane-1,2-disulfonic acid

C3H5NO6S2 — CID 54414342

IUPAC1-cyanoethane-1,2-disulfonic acid
SMILESN#CC(CS(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C3H5NO6S2/c4-1-3(12(8,9)10)2-11(5,6)7/h3H,2H2,(H,5,6,7)(H,8,9,10)
InChIKeyVWIMOUZFYXXSGF-UHFFFAOYSA-N
MW215.21 g/mol
LogP-1.35
Rot. Bonds3

About 1-cyanoethane-1,2-disulfonic acid

1-cyanoethane-1,2-disulfonic acid (PubChem CID 54414342) has the molecular formula C3H5NO6S2 and a molecular weight of 215.21 g/mol. Its IUPAC name is 1-cyanoethane-1,2-disulfonic acid.

Molecular Properties

Compound Name1-cyanoethane-1,2-disulfonic acid
PubChem CID54414342
Molecular FormulaC3H5NO6S2
Molecular Weight215.21 g/mol
Exact Mass214.96
IUPAC Name1-cyanoethane-1,2-disulfonic acid
SMILESN#CC(CS(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C3H5NO6S2/c4-1-3(12(8,9)10)2-11(5,6)7/h3H,2H2,(H,5,6,7)(H,8,9,10)
InChIKeyVWIMOUZFYXXSGF-UHFFFAOYSA-N
XLogP-1.35
TPSA132.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 5-1.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-cyanoethane-1,2-disulfonic acid?
The IUPAC name of 1-cyanoethane-1,2-disulfonic acid (CID 54414342) is 1-cyanoethane-1,2-disulfonic acid.
What is the SMILES notation for 1-cyanoethane-1,2-disulfonic acid?
The canonical SMILES for 1-cyanoethane-1,2-disulfonic acid is N#CC(CS(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 1-cyanoethane-1,2-disulfonic acid?
The InChIKey is VWIMOUZFYXXSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5NO6S2/c4-1-3(12(8,9)10)2-11(5,6)7/h3H,2H2,(H,5,6,7)(H,8,9,10).
What are the key properties of 1-cyanoethane-1,2-disulfonic acid?
1-cyanoethane-1,2-disulfonic acid has a molecular weight of 215.21 g/mol, XLogP of -1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanoethane-1,2-disulfonic acid is sourced from PubChem (CID 54414342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).