16-hydroxyicosa-5,14-diyne-1-sulfonic acid

C20H34O4S — CID 87979554

IUPAC16-hydroxyicosa-5,14-diyne-1-sulfonic acid
SMILESCCCCC(O)C#CCCCCCCCC#CCCCCS(=O)(=O)O
InChIInChI=1S/C20H34O4S/c1-2-3-17-20(21)18-15-13-11-9-7-5-4-6-8-10-12-14-16-19-25(22,23)24/h20-21H,2-7,9,11-14,16-17,19H2,1H3,(H,22,23,24)
InChIKeyATFFVFCKRPNKES-UHFFFAOYSA-N
MW370.56 g/mol
LogP4.33
Rot. Bonds13

About 16-hydroxyicosa-5,14-diyne-1-sulfonic acid

16-hydroxyicosa-5,14-diyne-1-sulfonic acid (PubChem CID 87979554) has the molecular formula C20H34O4S and a molecular weight of 370.56 g/mol. Its IUPAC name is 16-hydroxyicosa-5,14-diyne-1-sulfonic acid.

Molecular Properties

Compound Name16-hydroxyicosa-5,14-diyne-1-sulfonic acid
PubChem CID87979554
Molecular FormulaC20H34O4S
Molecular Weight370.56 g/mol
Exact Mass370.22
IUPAC Name16-hydroxyicosa-5,14-diyne-1-sulfonic acid
SMILESCCCCC(O)C#CCCCCCCCC#CCCCCS(=O)(=O)O
InChIInChI=1S/C20H34O4S/c1-2-3-17-20(21)18-15-13-11-9-7-5-4-6-8-10-12-14-16-19-25(22,23)24/h20-21H,2-7,9,11-14,16-17,19H2,1H3,(H,22,23,24)
InChIKeyATFFVFCKRPNKES-UHFFFAOYSA-N
XLogP4.33
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.56
LogP ≤ 54.33
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

icosa-6,15-diyn-5-ol
CID 18710567
(16R)-16-hydroxyicos-14-ynenitrile
CID 87985240
tetracos-13-yn-12-ol
CID 169488986
heptacos-10-yn-9-ol
CID 11058298
decane-1-sulfonic acid
CID 157391186
ethyl (17R)-17-hydroxyhenicos-15-ynoate
CID 87948046
ethyl 16-hydroxyicos-14-ynoate
CID 86215717
(6S)-6-hydroxydec-4-ynoic acid
CID 162981215
azane;octadecane-1-sulfonic acid
CID 173437409
decane-1-sulfonic acid;silver
CID 72587294
azanium octadecane-1-sulfonic acid
CID 20560144
copper;dodecane-1-sulfonic acid
CID 87837218

Frequently Asked Questions

What is the IUPAC name of 16-hydroxyicosa-5,14-diyne-1-sulfonic acid?
The IUPAC name of 16-hydroxyicosa-5,14-diyne-1-sulfonic acid (CID 87979554) is 16-hydroxyicosa-5,14-diyne-1-sulfonic acid.
What is the SMILES notation for 16-hydroxyicosa-5,14-diyne-1-sulfonic acid?
The canonical SMILES for 16-hydroxyicosa-5,14-diyne-1-sulfonic acid is CCCCC(O)C#CCCCCCCCC#CCCCCS(=O)(=O)O.
What is the InChIKey of 16-hydroxyicosa-5,14-diyne-1-sulfonic acid?
The InChIKey is ATFFVFCKRPNKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4S/c1-2-3-17-20(21)18-15-13-11-9-7-5-4-6-8-10-12-14-16-19-25(22,23)24/h20-21H,2-7,9,11-14,16-17,19H2,1H3,(H,22,23,24).
What are the key properties of 16-hydroxyicosa-5,14-diyne-1-sulfonic acid?
16-hydroxyicosa-5,14-diyne-1-sulfonic acid has a molecular weight of 370.56 g/mol, XLogP of 4.33, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-hydroxyicosa-5,14-diyne-1-sulfonic acid is sourced from PubChem (CID 87979554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).