CID 88804725

C4H7NNaO4S — CID 88804725

IUPAC—
SMILESC=CC(=O)NCS(=O)(=O)O.[Na]
InChIInChI=1S/C4H7NO4S.Na/c1-2-4(6)5-3-10(7,8)9;/h2H,1,3H2,(H,5,6)(H,7,8,9);
InChIKeyCGTOPCKREWAHFE-UHFFFAOYSA-N
MW188.16 g/mol
LogP-1.25
Rot. Bonds3

About CID 88804725

CID 88804725 (PubChem CID 88804725) has the molecular formula C4H7NNaO4S and a molecular weight of 188.16 g/mol.

Molecular Properties

Compound NameCID 88804725
PubChem CID88804725
Molecular FormulaC4H7NNaO4S
Molecular Weight188.16 g/mol
Exact Mass188.00
IUPAC Name—
SMILESC=CC(=O)NCS(=O)(=O)O.[Na]
InChIInChI=1S/C4H7NO4S.Na/c1-2-4(6)5-3-10(7,8)9;/h2H,1,3H2,(H,5,6)(H,7,8,9);
InChIKeyCGTOPCKREWAHFE-UHFFFAOYSA-N
XLogP-1.25
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.16
LogP ≤ 5-1.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 88804725?
The IUPAC name of CID 88804725 (CID 88804725) is not available.
What is the SMILES notation for CID 88804725?
The canonical SMILES for CID 88804725 is C=CC(=O)NCS(=O)(=O)O.[Na].
What is the InChIKey of CID 88804725?
The InChIKey is CGTOPCKREWAHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO4S.Na/c1-2-4(6)5-3-10(7,8)9;/h2H,1,3H2,(H,5,6)(H,7,8,9);.
What are the key properties of CID 88804725?
CID 88804725 has a molecular weight of 188.16 g/mol, XLogP of -1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88804725 is sourced from PubChem (CID 88804725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).