CID 172708990

C4H7KNO4S — CID 172708990

IUPAC—
SMILESC=CC(=O)NCS(=O)(=O)O.[K]
InChIInChI=1S/C4H7NO4S.K/c1-2-4(6)5-3-10(7,8)9;/h2H,1,3H2,(H,5,6)(H,7,8,9);
InChIKeyDZHNPFVTFSECAA-UHFFFAOYSA-N
MW204.27 g/mol
LogP-1.25
Rot. Bonds3

About CID 172708990

CID 172708990 (PubChem CID 172708990) has the molecular formula C4H7KNO4S and a molecular weight of 204.27 g/mol.

Molecular Properties

Compound NameCID 172708990
PubChem CID172708990
Molecular FormulaC4H7KNO4S
Molecular Weight204.27 g/mol
Exact Mass203.97
IUPAC Name—
SMILESC=CC(=O)NCS(=O)(=O)O.[K]
InChIInChI=1S/C4H7NO4S.K/c1-2-4(6)5-3-10(7,8)9;/h2H,1,3H2,(H,5,6)(H,7,8,9);
InChIKeyDZHNPFVTFSECAA-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 ≤ 500204.27
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 172708990?
The IUPAC name of CID 172708990 (CID 172708990) is not available.
What is the SMILES notation for CID 172708990?
The canonical SMILES for CID 172708990 is C=CC(=O)NCS(=O)(=O)O.[K].
What is the InChIKey of CID 172708990?
The InChIKey is DZHNPFVTFSECAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO4S.K/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 172708990?
CID 172708990 has a molecular weight of 204.27 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 172708990 is sourced from PubChem (CID 172708990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).