hexadecyl methanesulfonate

C17H36O3S — CID 519810

IUPAChexadecyl methanesulfonate
SMILESCCCCCCCCCCCCCCCCOS(C)(=O)=O
InChIInChI=1S/C17H36O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21(2,18)19/h3-17H2,1-2H3
InChIKeyFESYLDKBOOCXRD-UHFFFAOYSA-N
MW320.54 g/mol
LogP5.44
Rot. Bonds16

About hexadecyl methanesulfonate

hexadecyl methanesulfonate (PubChem CID 519810) has the molecular formula C17H36O3S and a molecular weight of 320.54 g/mol. Its IUPAC name is hexadecyl methanesulfonate.

Molecular Properties

Compound Namehexadecyl methanesulfonate
PubChem CID519810
Molecular FormulaC17H36O3S
Molecular Weight320.54 g/mol
Exact Mass320.24
IUPAC Namehexadecyl methanesulfonate
SMILESCCCCCCCCCCCCCCCCOS(C)(=O)=O
InChIInChI=1S/C17H36O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21(2,18)19/h3-17H2,1-2H3
InChIKeyFESYLDKBOOCXRD-UHFFFAOYSA-N
XLogP5.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.54
LogP ≤ 55.44
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'}

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Frequently Asked Questions

What is the IUPAC name of hexadecyl methanesulfonate?
The IUPAC name of hexadecyl methanesulfonate (CID 519810) is hexadecyl methanesulfonate.
What is the SMILES notation for hexadecyl methanesulfonate?
The canonical SMILES for hexadecyl methanesulfonate is CCCCCCCCCCCCCCCCOS(C)(=O)=O.
What is the InChIKey of hexadecyl methanesulfonate?
The InChIKey is FESYLDKBOOCXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21(2,18)19/h3-17H2,1-2H3.
What are the key properties of hexadecyl methanesulfonate?
hexadecyl methanesulfonate has a molecular weight of 320.54 g/mol, XLogP of 5.44, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl methanesulfonate is sourced from PubChem (CID 519810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).