hexatriaconta-2,4,6,8,10,12,14,16-octayn-18-yl methanesulfonate

C37H44O3S — CID 162497237

IUPAChexatriaconta-2,4,6,8,10,12,14,16-octayn-18-yl methanesulfonate
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC(CCCCCCCCCCCCCCCCCC)OS(C)(=O)=O
InChIInChI=1S/C37H44O3S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-37(40-41(3,38)39)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h37H,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36H2,1-3H3
InChIKeyUXXFUMDBJHQDGV-UHFFFAOYSA-N
MW568.82 g/mol
LogP7.03
Rot. Bonds19

About hexatriaconta-2,4,6,8,10,12,14,16-octayn-18-yl methanesulfonate

hexatriaconta-2,4,6,8,10,12,14,16-octayn-18-yl methanesulfonate (PubChem CID 162497237) has the molecular formula C37H44O3S and a molecular weight of 568.82 g/mol. Its IUPAC name is hexatriaconta-2,4,6,8,10,12,14,16-octayn-18-yl methanesulfonate.

Molecular Properties

Compound Namehexatriaconta-2,4,6,8,10,12,14,16-octayn-18-yl methanesulfonate
PubChem CID162497237
Molecular FormulaC37H44O3S
Molecular Weight568.82 g/mol
Exact Mass568.30
IUPAC Namehexatriaconta-2,4,6,8,10,12,14,16-octayn-18-yl methanesulfonate
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC(CCCCCCCCCCCCCCCCCC)OS(C)(=O)=O
InChIInChI=1S/C37H44O3S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-37(40-41(3,38)39)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h37H,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36H2,1-3H3
InChIKeyUXXFUMDBJHQDGV-UHFFFAOYSA-N
XLogP7.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.82
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 162497235
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CID 87934201
7-(oxan-2-yloxy)dodec-2-yn-4-yl methanesulfonate
CID 172810498
1-chloroheptan-2-yl methanesulfonate
CID 13226613
1,2,4,5-tetrahydroxynonadecan-3-yl methanesulfonate
CID 85293095
[(3R)-1-amino-1-oxononan-3-yl] methanesulfonate
CID 54239775
heptadeca-1,3,5,7,9,11,13,15-octayne;2-methylnonadecane
CID 159743950
2-octyldodecyl methanesulfonate
CID 19905964
methyl (3R)-3-methylsulfonyloxyhexadecanoate
CID 54280116
[(2R)-hexadecan-2-yl]oxy-methyl-oxo-sulfanylidene-λ6-sulfane
CID 124524473
3-heptylhexadecyl methanesulfonate
CID 20578420

Frequently Asked Questions

What is the IUPAC name of hexatriaconta-2,4,6,8,10,12,14,16-octayn-18-yl methanesulfonate?
The IUPAC name of hexatriaconta-2,4,6,8,10,12,14,16-octayn-18-yl methanesulfonate (CID 162497237) is hexatriaconta-2,4,6,8,10,12,14,16-octayn-18-yl methanesulfonate.
What is the SMILES notation for hexatriaconta-2,4,6,8,10,12,14,16-octayn-18-yl methanesulfonate?
The canonical SMILES for hexatriaconta-2,4,6,8,10,12,14,16-octayn-18-yl methanesulfonate is CC#CC#CC#CC#CC#CC#CC#CC#CC(CCCCCCCCCCCCCCCCCC)OS(C)(=O)=O.
What is the InChIKey of hexatriaconta-2,4,6,8,10,12,14,16-octayn-18-yl methanesulfonate?
The InChIKey is UXXFUMDBJHQDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44O3S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-37(40-41(3,38)39)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h37H,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36H2,1-3H3.
What are the key properties of hexatriaconta-2,4,6,8,10,12,14,16-octayn-18-yl methanesulfonate?
hexatriaconta-2,4,6,8,10,12,14,16-octayn-18-yl methanesulfonate has a molecular weight of 568.82 g/mol, XLogP of 7.03, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexatriaconta-2,4,6,8,10,12,14,16-octayn-18-yl methanesulfonate is sourced from PubChem (CID 162497237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).