potassium 3-[2-(3-cyano-3-dodecylsulfonylprop-2-enylidene)-1,3-thiazolidin-3-yl]propane-1-sulfonate

C22H37KN2O5S3 — CID 23692757

IUPACpotassium 3-[2-(3-cyano-3-dodecylsulfonylprop-2-enylidene)-1,3-thiazolidin-3-yl]propane-1-sulfonate
SMILESCCCCCCCCCCCCS(=O)(=O)C(C#N)=CC=C1SCCN1CCCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C22H38N2O5S3.K/c1-2-3-4-5-6-7-8-9-10-11-18-31(25,26)21(20-23)13-14-22-24(16-17-30-22)15-12-19-32(27,28)29;/h13-14H,2-12,15-19H2,1H3,(H,27,28,29);/q;+1/p-1
InChIKeyYUYVCWZSARQJFF-UHFFFAOYSA-M
MW544.85 g/mol
LogP1.56
Rot. Bonds17

About potassium 3-[2-(3-cyano-3-dodecylsulfonylprop-2-enylidene)-1,3-thiazolidin-3-yl]propane-1-sulfonate

potassium 3-[2-(3-cyano-3-dodecylsulfonylprop-2-enylidene)-1,3-thiazolidin-3-yl]propane-1-sulfonate (PubChem CID 23692757) has the molecular formula C22H37KN2O5S3 and a molecular weight of 544.85 g/mol. Its IUPAC name is potassium 3-[2-(3-cyano-3-dodecylsulfonylprop-2-enylidene)-1,3-thiazolidin-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Namepotassium 3-[2-(3-cyano-3-dodecylsulfonylprop-2-enylidene)-1,3-thiazolidin-3-yl]propane-1-sulfonate
PubChem CID23692757
Molecular FormulaC22H37KN2O5S3
Molecular Weight544.85 g/mol
Exact Mass544.15
IUPAC Namepotassium 3-[2-(3-cyano-3-dodecylsulfonylprop-2-enylidene)-1,3-thiazolidin-3-yl]propane-1-sulfonate
SMILESCCCCCCCCCCCCS(=O)(=O)C(C#N)=CC=C1SCCN1CCCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C22H38N2O5S3.K/c1-2-3-4-5-6-7-8-9-10-11-18-31(25,26)21(20-23)13-14-22-24(16-17-30-22)15-12-19-32(27,28)29;/h13-14H,2-12,15-19H2,1H3,(H,27,28,29);/q;+1/p-1
InChIKeyYUYVCWZSARQJFF-UHFFFAOYSA-M
XLogP1.56
TPSA118.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.85
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze potassium 3-[2-(3-cyano-3-dodecylsulfonylprop-2-enylidene)-1,3-thiazolidin-3-yl]propane-1-sulfonate with MolForge

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Related Compounds

potassium tridecane-1-sulfonate
CID 23711351
potassium undecane-1-sulfonate
CID 23711356
lithium hexane-1-sulfonate
CID 87141758
CID 21277428
CID 21277428
cesium hexane-1-sulfonate
CID 141317548
silver pentadecane-1-sulfonate
CID 102573896
silver decane-1-sulfonate
CID 18615614
4-[(2Z)-2-[(2Z)-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]ethylidene]-1,3-thiazolidin-3-yl]butane-1-sulfonate
CID 59939024
sodium dodecane-1-sulfonate
CID 23665726
tris(dodecane-1-sulfonate);ytterbium(3+)
CID 100979741
aluminum tris(octadecane-1-sulfonate)
CID 158491370
sodium;pentane-1-sulfonate;hydrate
CID 23693099

Frequently Asked Questions

What is the IUPAC name of potassium 3-[2-(3-cyano-3-dodecylsulfonylprop-2-enylidene)-1,3-thiazolidin-3-yl]propane-1-sulfonate?
The IUPAC name of potassium 3-[2-(3-cyano-3-dodecylsulfonylprop-2-enylidene)-1,3-thiazolidin-3-yl]propane-1-sulfonate (CID 23692757) is potassium 3-[2-(3-cyano-3-dodecylsulfonylprop-2-enylidene)-1,3-thiazolidin-3-yl]propane-1-sulfonate.
What is the SMILES notation for potassium 3-[2-(3-cyano-3-dodecylsulfonylprop-2-enylidene)-1,3-thiazolidin-3-yl]propane-1-sulfonate?
The canonical SMILES for potassium 3-[2-(3-cyano-3-dodecylsulfonylprop-2-enylidene)-1,3-thiazolidin-3-yl]propane-1-sulfonate is CCCCCCCCCCCCS(=O)(=O)C(C#N)=CC=C1SCCN1CCCS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 3-[2-(3-cyano-3-dodecylsulfonylprop-2-enylidene)-1,3-thiazolidin-3-yl]propane-1-sulfonate?
The InChIKey is YUYVCWZSARQJFF-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H38N2O5S3.K/c1-2-3-4-5-6-7-8-9-10-11-18-31(25,26)21(20-23)13-14-22-24(16-17-30-22)15-12-19-32(27,28)29;/h13-14H,2-12,15-19H2,1H3,(H,27,28,29);/q;+1/p-1.
What are the key properties of potassium 3-[2-(3-cyano-3-dodecylsulfonylprop-2-enylidene)-1,3-thiazolidin-3-yl]propane-1-sulfonate?
potassium 3-[2-(3-cyano-3-dodecylsulfonylprop-2-enylidene)-1,3-thiazolidin-3-yl]propane-1-sulfonate has a molecular weight of 544.85 g/mol, XLogP of 1.56, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-[2-(3-cyano-3-dodecylsulfonylprop-2-enylidene)-1,3-thiazolidin-3-yl]propane-1-sulfonate is sourced from PubChem (CID 23692757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).