CID 175973653

C7H20N2NaO3S — CID 175973653

IUPAC—
SMILESCCCS(=O)(=O)OCC.NCCN.[Na]
InChIInChI=1S/C5H12O3S.C2H8N2.Na/c1-3-5-9(6,7)8-4-2;3-1-2-4;/h3-5H2,1-2H3;1-4H2;
InChIKeyWEPURPSNMBGGNG-UHFFFAOYSA-N
MW235.30 g/mol
LogP-0.71
Rot. Bonds5

About CID 175973653

CID 175973653 (PubChem CID 175973653) has the molecular formula C7H20N2NaO3S and a molecular weight of 235.30 g/mol.

Molecular Properties

Compound NameCID 175973653
PubChem CID175973653
Molecular FormulaC7H20N2NaO3S
Molecular Weight235.30 g/mol
Exact Mass235.11
IUPAC Name—
SMILESCCCS(=O)(=O)OCC.NCCN.[Na]
InChIInChI=1S/C5H12O3S.C2H8N2.Na/c1-3-5-9(6,7)8-4-2;3-1-2-4;/h3-5H2,1-2H3;1-4H2;
InChIKeyWEPURPSNMBGGNG-UHFFFAOYSA-N
XLogP-0.71
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 175973653?
The IUPAC name of CID 175973653 (CID 175973653) is not available.
What is the SMILES notation for CID 175973653?
The canonical SMILES for CID 175973653 is CCCS(=O)(=O)OCC.NCCN.[Na].
What is the InChIKey of CID 175973653?
The InChIKey is WEPURPSNMBGGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3S.C2H8N2.Na/c1-3-5-9(6,7)8-4-2;3-1-2-4;/h3-5H2,1-2H3;1-4H2;.
What are the key properties of CID 175973653?
CID 175973653 has a molecular weight of 235.30 g/mol, XLogP of -0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175973653 is sourced from PubChem (CID 175973653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).