2-(2-hexadecoxyethoxy)ethyl methanesulfonate

C21H44O5S — CID 174987628

IUPAC2-(2-hexadecoxyethoxy)ethyl methanesulfonate
SMILESCCCCCCCCCCCCCCCCOCCOCCOS(C)(=O)=O
InChIInChI=1S/C21H44O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-18-19-25-20-21-26-27(2,22)23/h3-21H2,1-2H3
InChIKeyUKVHLXFKMQKZHG-UHFFFAOYSA-N
MW408.65 g/mol
LogP5.48
Rot. Bonds22

About 2-(2-hexadecoxyethoxy)ethyl methanesulfonate

2-(2-hexadecoxyethoxy)ethyl methanesulfonate (PubChem CID 174987628) has the molecular formula C21H44O5S and a molecular weight of 408.65 g/mol. Its IUPAC name is 2-(2-hexadecoxyethoxy)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(2-hexadecoxyethoxy)ethyl methanesulfonate
PubChem CID174987628
Molecular FormulaC21H44O5S
Molecular Weight408.65 g/mol
Exact Mass408.29
IUPAC Name2-(2-hexadecoxyethoxy)ethyl methanesulfonate
SMILESCCCCCCCCCCCCCCCCOCCOCCOS(C)(=O)=O
InChIInChI=1S/C21H44O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-18-19-25-20-21-26-27(2,22)23/h3-21H2,1-2H3
InChIKeyUKVHLXFKMQKZHG-UHFFFAOYSA-N
XLogP5.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.65
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

2-[(Z)-octadec-9-enoxy]ethyl methanesulfonate
CID 118057476
methane;pentyl methanesulfonate
CID 158804088
2-octoxyethyl sulfate
CID 59378503
2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethyl sulfate
CID 171151962
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 14151438
2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethyl hydrogen sulfate
CID 21351862
2-(2-octadecoxyethoxy)ethyl hydrogen sulfate
CID 100956617
2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 155982389
2-tridecoxyethyl sulfate
CID 123176891
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 11274827
6-butoxyhexan-1-ol;6-butoxyhexyl methanesulfonate
CID 118575706
1-butoxy-8-iodooctane;8-butoxyoctyl methanesulfonate
CID 157496214

Frequently Asked Questions

What is the IUPAC name of 2-(2-hexadecoxyethoxy)ethyl methanesulfonate?
The IUPAC name of 2-(2-hexadecoxyethoxy)ethyl methanesulfonate (CID 174987628) is 2-(2-hexadecoxyethoxy)ethyl methanesulfonate.
What is the SMILES notation for 2-(2-hexadecoxyethoxy)ethyl methanesulfonate?
The canonical SMILES for 2-(2-hexadecoxyethoxy)ethyl methanesulfonate is CCCCCCCCCCCCCCCCOCCOCCOS(C)(=O)=O.
What is the InChIKey of 2-(2-hexadecoxyethoxy)ethyl methanesulfonate?
The InChIKey is UKVHLXFKMQKZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-18-19-25-20-21-26-27(2,22)23/h3-21H2,1-2H3.
What are the key properties of 2-(2-hexadecoxyethoxy)ethyl methanesulfonate?
2-(2-hexadecoxyethoxy)ethyl methanesulfonate has a molecular weight of 408.65 g/mol, XLogP of 5.48, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hexadecoxyethoxy)ethyl methanesulfonate is sourced from PubChem (CID 174987628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).