CID 21277428

C48H100O12PbS4-4 — CID 21277428

IUPAC—
SMILESCCCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCCCCCS(=O)(=O)[O-].[Pb]
InChIInChI=1S/4C12H26O3S.Pb/c4*1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15;/h4*2-12H2,1H3,(H,13,14,15);/p-4
InChIKeyRYAZYAPMAFNHLE-UHFFFAOYSA-J
MW1204.78 g/mol
LogP13.43
Rot. Bonds44

About CID 21277428

CID 21277428 (PubChem CID 21277428) has the molecular formula C48H100O12PbS4-4 and a molecular weight of 1204.78 g/mol.

Molecular Properties

Compound NameCID 21277428
PubChem CID21277428
Molecular FormulaC48H100O12PbS4-4
Molecular Weight1204.78 g/mol
Exact Mass1204.59
IUPAC Name—
SMILESCCCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCCCCCS(=O)(=O)[O-].[Pb]
InChIInChI=1S/4C12H26O3S.Pb/c4*1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15;/h4*2-12H2,1H3,(H,13,14,15);/p-4
InChIKeyRYAZYAPMAFNHLE-UHFFFAOYSA-J
XLogP13.43
TPSA228.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds44
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001204.78
LogP ≤ 513.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

lithium hexane-1-sulfonate
CID 87141758
cesium hexane-1-sulfonate
CID 141317548
silver pentadecane-1-sulfonate
CID 102573896
silver decane-1-sulfonate
CID 18615614
tris(heptane-1-sulfonate);lanthanum(3+)
CID 163364171
tris(dodecane-1-sulfonate);ytterbium(3+)
CID 100979741
aluminum tris(octadecane-1-sulfonate)
CID 158491370
sodium dodecane-1-sulfonate
CID 23665726
potassium tridecane-1-sulfonate
CID 23711351
zinc bis(tetradecane-1-sulfonate)
CID 139716467
tris(dodecane-1-sulfonate);scandium(3+)
CID 11650744
potassium undecane-1-sulfonate
CID 23711356

Frequently Asked Questions

What is the IUPAC name of CID 21277428?
The IUPAC name of CID 21277428 (CID 21277428) is not available.
What is the SMILES notation for CID 21277428?
The canonical SMILES for CID 21277428 is CCCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCCCCCS(=O)(=O)[O-].CCCCCCCCCCCCS(=O)(=O)[O-].[Pb].
What is the InChIKey of CID 21277428?
The InChIKey is RYAZYAPMAFNHLE-UHFFFAOYSA-J. The full InChI is InChI=1S/4C12H26O3S.Pb/c4*1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15;/h4*2-12H2,1H3,(H,13,14,15);/p-4.
What are the key properties of CID 21277428?
CID 21277428 has a molecular weight of 1204.78 g/mol, XLogP of 13.43, 44 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21277428 is sourced from PubChem (CID 21277428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).