CID 131848855

C8H9NNaO7S — CID 131848855

IUPAC—
SMILESC=C(C)C(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O.[Na]
InChIInChI=1S/C8H9NO7S.Na/c1-4(2)8(12)16-9-6(10)3-5(7(9)11)17(13,14)15;/h5H,1,3H2,2H3,(H,13,14,15);
InChIKeyXKUFLUJSADVZIN-UHFFFAOYSA-N
MW286.22 g/mol
LogP-1.34
Rot. Bonds3

About CID 131848855

CID 131848855 (PubChem CID 131848855) has the molecular formula C8H9NNaO7S and a molecular weight of 286.22 g/mol.

Molecular Properties

Compound NameCID 131848855
PubChem CID131848855
Molecular FormulaC8H9NNaO7S
Molecular Weight286.22 g/mol
Exact Mass286.00
IUPAC Name—
SMILESC=C(C)C(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O.[Na]
InChIInChI=1S/C8H9NO7S.Na/c1-4(2)8(12)16-9-6(10)3-5(7(9)11)17(13,14)15;/h5H,1,3H2,2H3,(H,13,14,15);
InChIKeyXKUFLUJSADVZIN-UHFFFAOYSA-N
XLogP-1.34
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.22
LogP ≤ 5-1.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 131848855?
The IUPAC name of CID 131848855 (CID 131848855) is not available.
What is the SMILES notation for CID 131848855?
The canonical SMILES for CID 131848855 is C=C(C)C(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O.[Na].
What is the InChIKey of CID 131848855?
The InChIKey is XKUFLUJSADVZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO7S.Na/c1-4(2)8(12)16-9-6(10)3-5(7(9)11)17(13,14)15;/h5H,1,3H2,2H3,(H,13,14,15);.
What are the key properties of CID 131848855?
CID 131848855 has a molecular weight of 286.22 g/mol, XLogP of -1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131848855 is sourced from PubChem (CID 131848855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).