CID 175846591

C5H13NNaO4S — CID 175846591

IUPAC—
SMILESCC(CO)(CCN)S(=O)(=O)O.[Na]
InChIInChI=1S/C5H13NO4S.Na/c1-5(4-7,2-3-6)11(8,9)10;/h7H,2-4,6H2,1H3,(H,8,9,10);
InChIKeyLUJPJHXLEVCZBP-UHFFFAOYSA-N
MW206.22 g/mol
LogP-1.41
Rot. Bonds4

About CID 175846591

CID 175846591 (PubChem CID 175846591) has the molecular formula C5H13NNaO4S and a molecular weight of 206.22 g/mol.

Molecular Properties

Compound NameCID 175846591
PubChem CID175846591
Molecular FormulaC5H13NNaO4S
Molecular Weight206.22 g/mol
Exact Mass206.05
IUPAC Name—
SMILESCC(CO)(CCN)S(=O)(=O)O.[Na]
InChIInChI=1S/C5H13NO4S.Na/c1-5(4-7,2-3-6)11(8,9)10;/h7H,2-4,6H2,1H3,(H,8,9,10);
InChIKeyLUJPJHXLEVCZBP-UHFFFAOYSA-N
XLogP-1.41
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 5-1.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 175846591?
The IUPAC name of CID 175846591 (CID 175846591) is not available.
What is the SMILES notation for CID 175846591?
The canonical SMILES for CID 175846591 is CC(CO)(CCN)S(=O)(=O)O.[Na].
What is the InChIKey of CID 175846591?
The InChIKey is LUJPJHXLEVCZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO4S.Na/c1-5(4-7,2-3-6)11(8,9)10;/h7H,2-4,6H2,1H3,(H,8,9,10);.
What are the key properties of CID 175846591?
CID 175846591 has a molecular weight of 206.22 g/mol, XLogP of -1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175846591 is sourced from PubChem (CID 175846591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).