ethanesulfonic acid;guanidine

C3H11N3O3S — CID 21459708

IUPACethanesulfonic acid;guanidine
SMILESCCS(=O)(=O)O.[H]N=C(N)N
InChIInChI=1S/C2H6O3S.CH5N3/c1-2-6(3,4)5;2-1(3)4/h2H2,1H3,(H,3,4,5);(H5,2,3,4)
InChIKeyDAXGHIPGNXKTNY-UHFFFAOYSA-N
MW169.21 g/mol
LogP-1.27
Rot. Bonds1

About ethanesulfonic acid;guanidine

ethanesulfonic acid;guanidine (PubChem CID 21459708) has the molecular formula C3H11N3O3S and a molecular weight of 169.21 g/mol. Its IUPAC name is ethanesulfonic acid;guanidine.

Molecular Properties

Compound Nameethanesulfonic acid;guanidine
PubChem CID21459708
Molecular FormulaC3H11N3O3S
Molecular Weight169.21 g/mol
Exact Mass169.05
IUPAC Nameethanesulfonic acid;guanidine
SMILESCCS(=O)(=O)O.[H]N=C(N)N
InChIInChI=1S/C2H6O3S.CH5N3/c1-2-6(3,4)5;2-1(3)4/h2H2,1H3,(H,3,4,5);(H5,2,3,4)
InChIKeyDAXGHIPGNXKTNY-UHFFFAOYSA-N
XLogP-1.27
TPSA130.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.21
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethanesulfonic acid;guanidine?
The IUPAC name of ethanesulfonic acid;guanidine (CID 21459708) is ethanesulfonic acid;guanidine.
What is the SMILES notation for ethanesulfonic acid;guanidine?
The canonical SMILES for ethanesulfonic acid;guanidine is CCS(=O)(=O)O.[H]N=C(N)N.
What is the InChIKey of ethanesulfonic acid;guanidine?
The InChIKey is DAXGHIPGNXKTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O3S.CH5N3/c1-2-6(3,4)5;2-1(3)4/h2H2,1H3,(H,3,4,5);(H5,2,3,4).
What are the key properties of ethanesulfonic acid;guanidine?
ethanesulfonic acid;guanidine has a molecular weight of 169.21 g/mol, XLogP of -1.27, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonic acid;guanidine is sourced from PubChem (CID 21459708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).