3-ethylpentan-2-yl methanesulfonate

C8H18O3S — CID 91373609

IUPAC3-ethylpentan-2-yl methanesulfonate
SMILESCCC(CC)C(C)OS(C)(=O)=O
InChIInChI=1S/C8H18O3S/c1-5-8(6-2)7(3)11-12(4,9)10/h7-8H,5-6H2,1-4H3
InChIKeyYVTMHPZSQUJGTP-UHFFFAOYSA-N
MW194.30 g/mol
LogP1.79
Rot. Bonds5

About 3-ethylpentan-2-yl methanesulfonate

3-ethylpentan-2-yl methanesulfonate (PubChem CID 91373609) has the molecular formula C8H18O3S and a molecular weight of 194.30 g/mol. Its IUPAC name is 3-ethylpentan-2-yl methanesulfonate.

Molecular Properties

Compound Name3-ethylpentan-2-yl methanesulfonate
PubChem CID91373609
Molecular FormulaC8H18O3S
Molecular Weight194.30 g/mol
Exact Mass194.10
IUPAC Name3-ethylpentan-2-yl methanesulfonate
SMILESCCC(CC)C(C)OS(C)(=O)=O
InChIInChI=1S/C8H18O3S/c1-5-8(6-2)7(3)11-12(4,9)10/h7-8H,5-6H2,1-4H3
InChIKeyYVTMHPZSQUJGTP-UHFFFAOYSA-N
XLogP1.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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

3-methylpentan-2-yl methanesulfonate
CID 89448678
pentan-2-yl methanesulfonate
CID 12859934
4-methylheptan-3-yl methanesulfonate
CID 90755743
(2-ethyl-3-methylbutyl) methanesulfonate
CID 155316894
1-ethoxypropan-2-yl methanesulfonate
CID 15268817
[(3R,6R)-2,7-dimethyl-6-methylsulfonyloxyoctan-3-yl] methanesulfonate
CID 134886096
1-fluoroethyl methanesulfonate
CID 21114842
(4R)-3-ethyl-4-methylhexane
CID 59954491
N-ethyl-N-propan-2-ylpropan-2-amine;methylsulfonyl methanesulfonate
CID 160528402
ethyl-dimethyl-(3-methylpentan-2-yl)-λ4-sulfane
CID 123222761
[(4S,5S)-5-chlorooctan-4-yl] methanesulfonate
CID 135043734
[(3S)-2,2-dimethyl-3-methylsulfonyloxybutyl] methanesulfonate
CID 124927583

Frequently Asked Questions

What is the IUPAC name of 3-ethylpentan-2-yl methanesulfonate?
The IUPAC name of 3-ethylpentan-2-yl methanesulfonate (CID 91373609) is 3-ethylpentan-2-yl methanesulfonate.
What is the SMILES notation for 3-ethylpentan-2-yl methanesulfonate?
The canonical SMILES for 3-ethylpentan-2-yl methanesulfonate is CCC(CC)C(C)OS(C)(=O)=O.
What is the InChIKey of 3-ethylpentan-2-yl methanesulfonate?
The InChIKey is YVTMHPZSQUJGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3S/c1-5-8(6-2)7(3)11-12(4,9)10/h7-8H,5-6H2,1-4H3.
What are the key properties of 3-ethylpentan-2-yl methanesulfonate?
3-ethylpentan-2-yl methanesulfonate has a molecular weight of 194.30 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylpentan-2-yl methanesulfonate is sourced from PubChem (CID 91373609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).