2-sulfoacetic acid;dihydrate

C2H8O7S — CID 139756810

IUPAC2-sulfoacetic acid;dihydrate
SMILESO.O.O=C(O)CS(=O)(=O)O
InChIInChI=1S/C2H4O5S.2H2O/c3-2(4)1-8(5,6)7;;/h1H2,(H,3,4)(H,5,6,7);2*1H2
InChIKeyYXRQXGNXCDOZHP-UHFFFAOYSA-N
MW176.15 g/mol
LogP-2.69
Rot. Bonds2

About 2-sulfoacetic acid;dihydrate

2-sulfoacetic acid;dihydrate (PubChem CID 139756810) has the molecular formula C2H8O7S and a molecular weight of 176.15 g/mol. Its IUPAC name is 2-sulfoacetic acid;dihydrate.

Molecular Properties

Compound Name2-sulfoacetic acid;dihydrate
PubChem CID139756810
Molecular FormulaC2H8O7S
Molecular Weight176.15 g/mol
Exact Mass176.00
IUPAC Name2-sulfoacetic acid;dihydrate
SMILESO.O.O=C(O)CS(=O)(=O)O
InChIInChI=1S/C2H4O5S.2H2O/c3-2(4)1-8(5,6)7;;/h1H2,(H,3,4)(H,5,6,7);2*1H2
InChIKeyYXRQXGNXCDOZHP-UHFFFAOYSA-N
XLogP-2.69
TPSA154.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.15
LogP ≤ 5-2.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-sulfoacetic acid;dihydrate?
The IUPAC name of 2-sulfoacetic acid;dihydrate (CID 139756810) is 2-sulfoacetic acid;dihydrate.
What is the SMILES notation for 2-sulfoacetic acid;dihydrate?
The canonical SMILES for 2-sulfoacetic acid;dihydrate is O.O.O=C(O)CS(=O)(=O)O.
What is the InChIKey of 2-sulfoacetic acid;dihydrate?
The InChIKey is YXRQXGNXCDOZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O5S.2H2O/c3-2(4)1-8(5,6)7;;/h1H2,(H,3,4)(H,5,6,7);2*1H2.
What are the key properties of 2-sulfoacetic acid;dihydrate?
2-sulfoacetic acid;dihydrate has a molecular weight of 176.15 g/mol, XLogP of -2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfoacetic acid;dihydrate is sourced from PubChem (CID 139756810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).