CID 172860627

C14H28MgO5S — CID 172860627

IUPAC—
SMILESCCCCCCCC(=O)OCCCCCCS(=O)(=O)O.[Mg]
InChIInChI=1S/C14H28O5S.Mg/c1-2-3-4-5-8-11-14(15)19-12-9-6-7-10-13-20(16,17)18;/h2-13H2,1H3,(H,16,17,18);
InChIKeyZHLZZQWJGGOLCG-UHFFFAOYSA-N
MW332.75 g/mol
LogP2.96
Rot. Bonds13

About CID 172860627

CID 172860627 (PubChem CID 172860627) has the molecular formula C14H28MgO5S and a molecular weight of 332.75 g/mol.

Molecular Properties

Compound NameCID 172860627
PubChem CID172860627
Molecular FormulaC14H28MgO5S
Molecular Weight332.75 g/mol
Exact Mass332.15
IUPAC Name—
SMILESCCCCCCCC(=O)OCCCCCCS(=O)(=O)O.[Mg]
InChIInChI=1S/C14H28O5S.Mg/c1-2-3-4-5-8-11-14(15)19-12-9-6-7-10-13-20(16,17)18;/h2-13H2,1H3,(H,16,17,18);
InChIKeyZHLZZQWJGGOLCG-UHFFFAOYSA-N
XLogP2.96
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.75
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-heptanoyloxypropane-1-sulfonic acid
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octacosyl octacosanoate
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CID 170848157
nonadecyl hexatriacontanoate
CID 168953130
tridecyl icosanoate
CID 54511653
dioctyl pentadecanedioate
CID 87116473
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696

Frequently Asked Questions

What is the IUPAC name of CID 172860627?
The IUPAC name of CID 172860627 (CID 172860627) is not available.
What is the SMILES notation for CID 172860627?
The canonical SMILES for CID 172860627 is CCCCCCCC(=O)OCCCCCCS(=O)(=O)O.[Mg].
What is the InChIKey of CID 172860627?
The InChIKey is ZHLZZQWJGGOLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O5S.Mg/c1-2-3-4-5-8-11-14(15)19-12-9-6-7-10-13-20(16,17)18;/h2-13H2,1H3,(H,16,17,18);.
What are the key properties of CID 172860627?
CID 172860627 has a molecular weight of 332.75 g/mol, XLogP of 2.96, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172860627 is sourced from PubChem (CID 172860627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).