2-ethylpentyl methanesulfonate

C8H18O3S — CID 87281207

IUPAC2-ethylpentyl methanesulfonate
SMILESCCCC(CC)COS(C)(=O)=O
InChIInChI=1S/C8H18O3S/c1-4-6-8(5-2)7-11-12(3,9)10/h8H,4-7H2,1-3H3
InChIKeyUYALWMAHDYVKIC-UHFFFAOYSA-N
MW194.30 g/mol
LogP1.79
Rot. Bonds6

About 2-ethylpentyl methanesulfonate

2-ethylpentyl methanesulfonate (PubChem CID 87281207) has the molecular formula C8H18O3S and a molecular weight of 194.30 g/mol. Its IUPAC name is 2-ethylpentyl methanesulfonate.

Molecular Properties

Compound Name2-ethylpentyl methanesulfonate
PubChem CID87281207
Molecular FormulaC8H18O3S
Molecular Weight194.30 g/mol
Exact Mass194.10
IUPAC Name2-ethylpentyl methanesulfonate
SMILESCCCC(CC)COS(C)(=O)=O
InChIInChI=1S/C8H18O3S/c1-4-6-8(5-2)7-11-12(3,9)10/h8H,4-7H2,1-3H3
InChIKeyUYALWMAHDYVKIC-UHFFFAOYSA-N
XLogP1.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(fluoromethyl)-3-methylsulfonyloxypropyl] methanesulfonate
CID 135122818
2-propylpentyl sulfamate
CID 71718858
2-octyldodecyl methanesulfonate
CID 19905964
[3-hydroxy-2-(hydroxymethyl)propyl] methanesulfonate
CID 71337924
2-ethylhexyl 1-aminoethanesulfonate
CID 174411439
[(2R)-2-ethylhexyl] hydrogen sulfate
CID 5496779
[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]butyl] methanesulfonate
CID 10063178
2-fluorobutyl methanesulfonate
CID 139711302
2-ethylhexyl methyl sulfate
CID 87904798
2-ethylpentyl formate
CID 19982810
(2-ethyl-3-methylbutyl) methanesulfonate
CID 155316894
2-butan-2-yloxypropyl methanesulfonate
CID 118371475

Frequently Asked Questions

What is the IUPAC name of 2-ethylpentyl methanesulfonate?
The IUPAC name of 2-ethylpentyl methanesulfonate (CID 87281207) is 2-ethylpentyl methanesulfonate.
What is the SMILES notation for 2-ethylpentyl methanesulfonate?
The canonical SMILES for 2-ethylpentyl methanesulfonate is CCCC(CC)COS(C)(=O)=O.
What is the InChIKey of 2-ethylpentyl methanesulfonate?
The InChIKey is UYALWMAHDYVKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3S/c1-4-6-8(5-2)7-11-12(3,9)10/h8H,4-7H2,1-3H3.
What are the key properties of 2-ethylpentyl methanesulfonate?
2-ethylpentyl methanesulfonate has a molecular weight of 194.30 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylpentyl methanesulfonate is sourced from PubChem (CID 87281207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).