icos-11-enyl methanesulfonate

C21H42O3S — CID 123465441

IUPACicos-11-enyl methanesulfonate
SMILESCCCCCCCCC=CCCCCCCCCCCOS(C)(=O)=O
InChIInChI=1S/C21H42O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-25(2,22)23/h10-11H,3-9,12-21H2,1-2H3
InChIKeyXEGHZUQKODVIBC-UHFFFAOYSA-N
MW374.63 g/mol
LogP6.78
Rot. Bonds19

About icos-11-enyl methanesulfonate

icos-11-enyl methanesulfonate (PubChem CID 123465441) has the molecular formula C21H42O3S and a molecular weight of 374.63 g/mol. Its IUPAC name is icos-11-enyl methanesulfonate.

Molecular Properties

Compound Nameicos-11-enyl methanesulfonate
PubChem CID123465441
Molecular FormulaC21H42O3S
Molecular Weight374.63 g/mol
Exact Mass374.29
IUPAC Nameicos-11-enyl methanesulfonate
SMILESCCCCCCCCC=CCCCCCCCCCCOS(C)(=O)=O
InChIInChI=1S/C21H42O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-25(2,22)23/h10-11H,3-9,12-21H2,1-2H3
InChIKeyXEGHZUQKODVIBC-UHFFFAOYSA-N
XLogP6.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.63
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-icos-11-enyl] methanesulfonate
CID 86699632
dec-4-enyl methanesulfonate
CID 123139134
2-[(Z)-octadec-9-enoxy]ethyl methanesulfonate
CID 118057476
[(Z,12R)-12-hydroxyoctadec-9-enyl] methanesulfonate
CID 121330829
methane;pentyl methanesulfonate
CID 158804088
[(E)-octadec-9-enyl] methanesulfonate;2-(trimethylazaniumyl)acetate
CID 87353753
ethanol;hexadecyl [(Z)-octadec-9-enyl] sulfate
CID 87463338
[(Z)-octadec-9-enyl] hydroxymethanesulfonate
CID 174791093
azane;N,N-dimethylmethanamine;octadecyl methanesulfonate
CID 174627286
dodecyl dodec-1-ene-1-sulfonate
CID 170848113
tetradec-9-enyl hydrogen sulfate
CID 123445931
hexadecyl hydrogen sulfate;(Z)-octadec-9-en-1-ol
CID 175110005

Frequently Asked Questions

What is the IUPAC name of icos-11-enyl methanesulfonate?
The IUPAC name of icos-11-enyl methanesulfonate (CID 123465441) is icos-11-enyl methanesulfonate.
What is the SMILES notation for icos-11-enyl methanesulfonate?
The canonical SMILES for icos-11-enyl methanesulfonate is CCCCCCCCC=CCCCCCCCCCCOS(C)(=O)=O.
What is the InChIKey of icos-11-enyl methanesulfonate?
The InChIKey is XEGHZUQKODVIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-25(2,22)23/h10-11H,3-9,12-21H2,1-2H3.
What are the key properties of icos-11-enyl methanesulfonate?
icos-11-enyl methanesulfonate has a molecular weight of 374.63 g/mol, XLogP of 6.78, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for icos-11-enyl methanesulfonate is sourced from PubChem (CID 123465441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).