CID 117062093

C4H7NNa2O5S — CID 117062093

IUPAC—
SMILESCCS(=O)(=O)NC(=O)C(=O)O.[Na].[Na]
InChIInChI=1S/C4H7NO5S.2Na/c1-2-11(9,10)5-3(6)4(7)8;;/h2H2,1H3,(H,5,6)(H,7,8);;
InChIKeyZKHMDIGDGJPZMX-UHFFFAOYSA-N
MW227.15 g/mol
LogP-2.22
Rot. Bonds2

About CID 117062093

CID 117062093 (PubChem CID 117062093) has the molecular formula C4H7NNa2O5S and a molecular weight of 227.15 g/mol.

Molecular Properties

Compound NameCID 117062093
PubChem CID117062093
Molecular FormulaC4H7NNa2O5S
Molecular Weight227.15 g/mol
Exact Mass226.98
IUPAC Name—
SMILESCCS(=O)(=O)NC(=O)C(=O)O.[Na].[Na]
InChIInChI=1S/C4H7NO5S.2Na/c1-2-11(9,10)5-3(6)4(7)8;;/h2H2,1H3,(H,5,6)(H,7,8);;
InChIKeyZKHMDIGDGJPZMX-UHFFFAOYSA-N
XLogP-2.22
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.15
LogP ≤ 5-2.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 87148402
ethyl 2-(ethylsulfonylamino)prop-2-enoate
CID 11469827
N-ethylsulfonyl-2-(propan-2-ylamino)acetamide
CID 103306965
2-(ethylsulfonylamino)-3-hydroxybutanoic acid
CID 16776843
3-(ethylamino)-N-ethylsulfonylpropanamide
CID 103306787
(E)-2,3-bis[(2S)-2-(ethylsulfonylamino)propyl]but-2-enedioic acid
CID 126483399
N-ethylsulfonyl-4-phenylbenzamide
CID 140633529
2-amino-N-ethylsulfonylbutanediamide
CID 103306832
3-(ethylamino)-N-ethylsulfonylbutanamide
CID 103307032

Frequently Asked Questions

What is the IUPAC name of CID 117062093?
The IUPAC name of CID 117062093 (CID 117062093) is not available.
What is the SMILES notation for CID 117062093?
The canonical SMILES for CID 117062093 is CCS(=O)(=O)NC(=O)C(=O)O.[Na].[Na].
What is the InChIKey of CID 117062093?
The InChIKey is ZKHMDIGDGJPZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO5S.2Na/c1-2-11(9,10)5-3(6)4(7)8;;/h2H2,1H3,(H,5,6)(H,7,8);;.
What are the key properties of CID 117062093?
CID 117062093 has a molecular weight of 227.15 g/mol, XLogP of -2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 117062093 is sourced from PubChem (CID 117062093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).