CID 162116697

C8H16NaO3S — CID 162116697

IUPAC—
SMILESCCOS(=O)(=O)C1CCCCC1.[Na]
InChIInChI=1S/C8H16O3S.Na/c1-2-11-12(9,10)8-6-4-3-5-7-8;/h8H,2-7H2,1H3;
InChIKeyZGWAWVXEAHDEPY-UHFFFAOYSA-N
MW215.27 g/mol
LogP1.30
Rot. Bonds3

About CID 162116697

CID 162116697 (PubChem CID 162116697) has the molecular formula C8H16NaO3S and a molecular weight of 215.27 g/mol.

Molecular Properties

Compound NameCID 162116697
PubChem CID162116697
Molecular FormulaC8H16NaO3S
Molecular Weight215.27 g/mol
Exact Mass215.07
IUPAC Name—
SMILESCCOS(=O)(=O)C1CCCCC1.[Na]
InChIInChI=1S/C8H16O3S.Na/c1-2-11-12(9,10)8-6-4-3-5-7-8;/h8H,2-7H2,1H3;
InChIKeyZGWAWVXEAHDEPY-UHFFFAOYSA-N
XLogP1.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 162116697?
The IUPAC name of CID 162116697 (CID 162116697) is not available.
What is the SMILES notation for CID 162116697?
The canonical SMILES for CID 162116697 is CCOS(=O)(=O)C1CCCCC1.[Na].
What is the InChIKey of CID 162116697?
The InChIKey is ZGWAWVXEAHDEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S.Na/c1-2-11-12(9,10)8-6-4-3-5-7-8;/h8H,2-7H2,1H3;.
What are the key properties of CID 162116697?
CID 162116697 has a molecular weight of 215.27 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162116697 is sourced from PubChem (CID 162116697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).