potassium 4-hydroxy-2-octadecan-3-yl-5-sulfophenolate

C24H41KO5S — CID 101149085

IUPACpotassium 4-hydroxy-2-octadecan-3-yl-5-sulfophenolate
SMILESCCCCCCCCCCCCCCCC(CC)c1cc(O)c(S(=O)(=O)O)cc1[O-].[K+]
InChIInChI=1S/C24H42O5S.K/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20(4-2)21-18-23(26)24(19-22(21)25)30(27,28)29;/h18-20,25-26H,3-17H2,1-2H3,(H,27,28,29);/q;+1/p-1
InChIKeyHECLKBVIGLYONA-UHFFFAOYSA-M
MW480.75 g/mol
LogP3.69
Rot. Bonds17

About potassium 4-hydroxy-2-octadecan-3-yl-5-sulfophenolate

potassium 4-hydroxy-2-octadecan-3-yl-5-sulfophenolate (PubChem CID 101149085) has the molecular formula C24H41KO5S and a molecular weight of 480.75 g/mol. Its IUPAC name is potassium 4-hydroxy-2-octadecan-3-yl-5-sulfophenolate.

Molecular Properties

Compound Namepotassium 4-hydroxy-2-octadecan-3-yl-5-sulfophenolate
PubChem CID101149085
Molecular FormulaC24H41KO5S
Molecular Weight480.75 g/mol
Exact Mass480.23
IUPAC Namepotassium 4-hydroxy-2-octadecan-3-yl-5-sulfophenolate
SMILESCCCCCCCCCCCCCCCC(CC)c1cc(O)c(S(=O)(=O)O)cc1[O-].[K+]
InChIInChI=1S/C24H42O5S.K/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20(4-2)21-18-23(26)24(19-22(21)25)30(27,28)29;/h18-20,25-26H,3-17H2,1-2H3,(H,27,28,29);/q;+1/p-1
InChIKeyHECLKBVIGLYONA-UHFFFAOYSA-M
XLogP3.69
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.75
LogP ≤ 53.69
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of potassium 4-hydroxy-2-octadecan-3-yl-5-sulfophenolate?
The IUPAC name of potassium 4-hydroxy-2-octadecan-3-yl-5-sulfophenolate (CID 101149085) is potassium 4-hydroxy-2-octadecan-3-yl-5-sulfophenolate.
What is the SMILES notation for potassium 4-hydroxy-2-octadecan-3-yl-5-sulfophenolate?
The canonical SMILES for potassium 4-hydroxy-2-octadecan-3-yl-5-sulfophenolate is CCCCCCCCCCCCCCCC(CC)c1cc(O)c(S(=O)(=O)O)cc1[O-].[K+].
What is the InChIKey of potassium 4-hydroxy-2-octadecan-3-yl-5-sulfophenolate?
The InChIKey is HECLKBVIGLYONA-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H42O5S.K/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20(4-2)21-18-23(26)24(19-22(21)25)30(27,28)29;/h18-20,25-26H,3-17H2,1-2H3,(H,27,28,29);/q;+1/p-1.
What are the key properties of potassium 4-hydroxy-2-octadecan-3-yl-5-sulfophenolate?
potassium 4-hydroxy-2-octadecan-3-yl-5-sulfophenolate has a molecular weight of 480.75 g/mol, XLogP of 3.69, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-hydroxy-2-octadecan-3-yl-5-sulfophenolate is sourced from PubChem (CID 101149085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).