(4-methoxy-3-octadecoxypentyl) methanesulfonate

C25H52O5S — CID 173396744

IUPAC(4-methoxy-3-octadecoxypentyl) methanesulfonate
SMILESCCCCCCCCCCCCCCCCCCOC(CCOS(C)(=O)=O)C(C)OC
InChIInChI=1S/C25H52O5S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29-25(24(2)28-3)21-23-30-31(4,26)27/h24-25H,5-23H2,1-4H3
InChIKeyLTHKZVJEVOLKNK-UHFFFAOYSA-N
MW464.75 g/mol
LogP7.03
Rot. Bonds24

About (4-methoxy-3-octadecoxypentyl) methanesulfonate

(4-methoxy-3-octadecoxypentyl) methanesulfonate (PubChem CID 173396744) has the molecular formula C25H52O5S and a molecular weight of 464.75 g/mol. Its IUPAC name is (4-methoxy-3-octadecoxypentyl) methanesulfonate.

Molecular Properties

Compound Name(4-methoxy-3-octadecoxypentyl) methanesulfonate
PubChem CID173396744
Molecular FormulaC25H52O5S
Molecular Weight464.75 g/mol
Exact Mass464.35
IUPAC Name(4-methoxy-3-octadecoxypentyl) methanesulfonate
SMILESCCCCCCCCCCCCCCCCCCOC(CCOS(C)(=O)=O)C(C)OC
InChIInChI=1S/C25H52O5S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29-25(24(2)28-3)21-23-30-31(4,26)27/h24-25H,5-23H2,1-4H3
InChIKeyLTHKZVJEVOLKNK-UHFFFAOYSA-N
XLogP7.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.75
LogP ≤ 57.03
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

[(7R)-7-methyloctadecyl] methanesulfonate
CID 129382798
3-heptylhexadecyl methanesulfonate
CID 20578420
methane;pentyl methanesulfonate
CID 158804088
1-(3-propoxyundecan-2-yloxy)dodecane
CID 91553470
1-(2-propoxyundecan-3-yloxy)dodecane
CID 91370183
[(3R)-4-methylsulfonyloxy-3-undecylsulfonylbutyl] methanesulfonate
CID 98520734
azane;N,N-dimethylmethanamine;octadecyl methanesulfonate
CID 174627286
2-(2-hexadecoxyethoxy)ethyl methanesulfonate
CID 174987628
6-methylheptyl methanesulfonate
CID 59379076
icos-11-enyl methanesulfonate
CID 123465441
[(Z)-icos-11-enyl] methanesulfonate
CID 86699632
3-(3-decoxyhexadecan-2-yloxy)propyl-trimethylazanium chloride
CID 22463719

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-3-octadecoxypentyl) methanesulfonate?
The IUPAC name of (4-methoxy-3-octadecoxypentyl) methanesulfonate (CID 173396744) is (4-methoxy-3-octadecoxypentyl) methanesulfonate.
What is the SMILES notation for (4-methoxy-3-octadecoxypentyl) methanesulfonate?
The canonical SMILES for (4-methoxy-3-octadecoxypentyl) methanesulfonate is CCCCCCCCCCCCCCCCCCOC(CCOS(C)(=O)=O)C(C)OC.
What is the InChIKey of (4-methoxy-3-octadecoxypentyl) methanesulfonate?
The InChIKey is LTHKZVJEVOLKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52O5S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29-25(24(2)28-3)21-23-30-31(4,26)27/h24-25H,5-23H2,1-4H3.
What are the key properties of (4-methoxy-3-octadecoxypentyl) methanesulfonate?
(4-methoxy-3-octadecoxypentyl) methanesulfonate has a molecular weight of 464.75 g/mol, XLogP of 7.03, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-3-octadecoxypentyl) methanesulfonate is sourced from PubChem (CID 173396744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).