15-hydroxy-15-methylicos-13-yne-1-sulfonic acid

C21H40O4S — CID 87980050

IUPAC15-hydroxy-15-methylicos-13-yne-1-sulfonic acid
SMILESCCCCCC(C)(O)C#CCCCCCCCCCCCCS(=O)(=O)O
InChIInChI=1S/C21H40O4S/c1-3-4-15-18-21(2,22)19-16-13-11-9-7-5-6-8-10-12-14-17-20-26(23,24)25/h22H,3-15,17-18,20H2,1-2H3,(H,23,24,25)
InChIKeyILQHNNPVTUHMHU-UHFFFAOYSA-N
MW388.61 g/mol
LogP5.50
Rot. Bonds16

About 15-hydroxy-15-methylicos-13-yne-1-sulfonic acid

15-hydroxy-15-methylicos-13-yne-1-sulfonic acid (PubChem CID 87980050) has the molecular formula C21H40O4S and a molecular weight of 388.61 g/mol. Its IUPAC name is 15-hydroxy-15-methylicos-13-yne-1-sulfonic acid.

Molecular Properties

Compound Name15-hydroxy-15-methylicos-13-yne-1-sulfonic acid
PubChem CID87980050
Molecular FormulaC21H40O4S
Molecular Weight388.61 g/mol
Exact Mass388.26
IUPAC Name15-hydroxy-15-methylicos-13-yne-1-sulfonic acid
SMILESCCCCCC(C)(O)C#CCCCCCCCCCCCCS(=O)(=O)O
InChIInChI=1S/C21H40O4S/c1-3-4-15-18-21(2,22)19-16-13-11-9-7-5-6-8-10-12-14-17-20-26(23,24)25/h22H,3-15,17-18,20H2,1-2H3,(H,23,24,25)
InChIKeyILQHNNPVTUHMHU-UHFFFAOYSA-N
XLogP5.50
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.61
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methyltridec-7-yn-6-ol
CID 10353086
(10S,13S)-10,13-dimethyldocos-11-yne-10,13-diol
CID 92854568
decane-1-sulfonic acid
CID 157391186
2-methyldec-3-yne-1,2-diol
CID 121216457
azanium octadecane-1-sulfonic acid
CID 20560144
decane-1-sulfonic acid;silver
CID 72587294
azane;octadecane-1-sulfonic acid
CID 173437409
copper;dodecane-1-sulfonic acid
CID 87837218
CID 87263567
CID 87263567
magnesium;hydride;triacontane-1-sulfonic acid
CID 173018039
magnesium;dodecane-1-sulfonic acid;hydride
CID 173017577
potassium;hexane-1-sulfonic acid;hydride
CID 173172538

Frequently Asked Questions

What is the IUPAC name of 15-hydroxy-15-methylicos-13-yne-1-sulfonic acid?
The IUPAC name of 15-hydroxy-15-methylicos-13-yne-1-sulfonic acid (CID 87980050) is 15-hydroxy-15-methylicos-13-yne-1-sulfonic acid.
What is the SMILES notation for 15-hydroxy-15-methylicos-13-yne-1-sulfonic acid?
The canonical SMILES for 15-hydroxy-15-methylicos-13-yne-1-sulfonic acid is CCCCCC(C)(O)C#CCCCCCCCCCCCCS(=O)(=O)O.
What is the InChIKey of 15-hydroxy-15-methylicos-13-yne-1-sulfonic acid?
The InChIKey is ILQHNNPVTUHMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4S/c1-3-4-15-18-21(2,22)19-16-13-11-9-7-5-6-8-10-12-14-17-20-26(23,24)25/h22H,3-15,17-18,20H2,1-2H3,(H,23,24,25).
What are the key properties of 15-hydroxy-15-methylicos-13-yne-1-sulfonic acid?
15-hydroxy-15-methylicos-13-yne-1-sulfonic acid has a molecular weight of 388.61 g/mol, XLogP of 5.50, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-hydroxy-15-methylicos-13-yne-1-sulfonic acid is sourced from PubChem (CID 87980050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).