sodium 2,2-diaminocyclobutane-1-sulfonate

C4H9N2NaO3S — CID 88688595

IUPACsodium 2,2-diaminocyclobutane-1-sulfonate
SMILESNC1(N)CCC1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H10N2O3S.Na/c5-4(6)2-1-3(4)10(7,8)9;/h3H,1-2,5-6H2,(H,7,8,9);/q;+1/p-1
InChIKeyPQMZIBQMCUSAFT-UHFFFAOYSA-M
MW188.18 g/mol
LogP-4.69
Rot. Bonds1

About sodium 2,2-diaminocyclobutane-1-sulfonate

sodium 2,2-diaminocyclobutane-1-sulfonate (PubChem CID 88688595) has the molecular formula C4H9N2NaO3S and a molecular weight of 188.18 g/mol. Its IUPAC name is sodium 2,2-diaminocyclobutane-1-sulfonate.

Molecular Properties

Compound Namesodium 2,2-diaminocyclobutane-1-sulfonate
PubChem CID88688595
Molecular FormulaC4H9N2NaO3S
Molecular Weight188.18 g/mol
Exact Mass188.02
IUPAC Namesodium 2,2-diaminocyclobutane-1-sulfonate
SMILESNC1(N)CCC1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H10N2O3S.Na/c5-4(6)2-1-3(4)10(7,8)9;/h3H,1-2,5-6H2,(H,7,8,9);/q;+1/p-1
InChIKeyPQMZIBQMCUSAFT-UHFFFAOYSA-M
XLogP-4.69
TPSA109.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-4.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

aluminum;calcium;sodium;dihydroxide;sulfate
CID 172701795
dialuminum;dicalcium;disodium;tris(dioxido(oxo)silane);trisulfate
CID 18936011
2-prop-2-enylsulfonylcyclohexane-1,1-diamine
CID 174720397
2,2,3,3,4,4-hexafluorocyclopentane-1-sulfonate
CID 140609706
dialuminum;calcium;hydride;trisulfate
CID 173168801
calcium;potassium;sodium;disulfate
CID 161253468
calcium amino sulfate
CID 175022802
aluminum;sodium;sulfonato sulfate
CID 159964180
2,5-dimethylcycloheptane-1,1-diamine
CID 174899795
2,2-dimethylcyclohexane-1-sulfonamide
CID 79853473
aluminum;lithium;sulfate
CID 23446975
dicalcium;sulfate
CID 23431966

Frequently Asked Questions

What is the IUPAC name of sodium 2,2-diaminocyclobutane-1-sulfonate?
The IUPAC name of sodium 2,2-diaminocyclobutane-1-sulfonate (CID 88688595) is sodium 2,2-diaminocyclobutane-1-sulfonate.
What is the SMILES notation for sodium 2,2-diaminocyclobutane-1-sulfonate?
The canonical SMILES for sodium 2,2-diaminocyclobutane-1-sulfonate is NC1(N)CCC1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2,2-diaminocyclobutane-1-sulfonate?
The InChIKey is PQMZIBQMCUSAFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H10N2O3S.Na/c5-4(6)2-1-3(4)10(7,8)9;/h3H,1-2,5-6H2,(H,7,8,9);/q;+1/p-1.
What are the key properties of sodium 2,2-diaminocyclobutane-1-sulfonate?
sodium 2,2-diaminocyclobutane-1-sulfonate has a molecular weight of 188.18 g/mol, XLogP of -4.69, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,2-diaminocyclobutane-1-sulfonate is sourced from PubChem (CID 88688595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).