CID 87059513

C3H6NaO3S — CID 87059513

IUPAC—
SMILESC=CCS(=O)(=O)O.[Na]
InChIInChI=1S/C3H6O3S.Na/c1-2-3-7(4,5)6;/h2H,1,3H2,(H,4,5,6);
InChIKeyJKZKYQUHZYRRFC-UHFFFAOYSA-N
MW145.13 g/mol
LogP-0.32
Rot. Bonds2

About CID 87059513

CID 87059513 (PubChem CID 87059513) has the molecular formula C3H6NaO3S and a molecular weight of 145.13 g/mol.

Molecular Properties

Compound NameCID 87059513
PubChem CID87059513
Molecular FormulaC3H6NaO3S
Molecular Weight145.13 g/mol
Exact Mass144.99
IUPAC Name—
SMILESC=CCS(=O)(=O)O.[Na]
InChIInChI=1S/C3H6O3S.Na/c1-2-3-7(4,5)6;/h2H,1,3H2,(H,4,5,6);
InChIKeyJKZKYQUHZYRRFC-UHFFFAOYSA-N
XLogP-0.32
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.13
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 87059513?
The IUPAC name of CID 87059513 (CID 87059513) is not available.
What is the SMILES notation for CID 87059513?
The canonical SMILES for CID 87059513 is C=CCS(=O)(=O)O.[Na].
What is the InChIKey of CID 87059513?
The InChIKey is JKZKYQUHZYRRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O3S.Na/c1-2-3-7(4,5)6;/h2H,1,3H2,(H,4,5,6);.
What are the key properties of CID 87059513?
CID 87059513 has a molecular weight of 145.13 g/mol, XLogP of -0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87059513 is sourced from PubChem (CID 87059513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).