2-ethylbutyl methanesulfonate

C7H16O3S — CID 58027660

IUPAC2-ethylbutyl methanesulfonate
SMILESCCC(CC)COS(C)(=O)=O
InChIInChI=1S/C7H16O3S/c1-4-7(5-2)6-10-11(3,8)9/h7H,4-6H2,1-3H3
InChIKeyNVHOKJJJWMMYNM-UHFFFAOYSA-N
MW180.27 g/mol
LogP1.40
Rot. Bonds5

About 2-ethylbutyl methanesulfonate

2-ethylbutyl methanesulfonate (PubChem CID 58027660) has the molecular formula C7H16O3S and a molecular weight of 180.27 g/mol. Its IUPAC name is 2-ethylbutyl methanesulfonate.

Molecular Properties

Compound Name2-ethylbutyl methanesulfonate
PubChem CID58027660
Molecular FormulaC7H16O3S
Molecular Weight180.27 g/mol
Exact Mass180.08
IUPAC Name2-ethylbutyl methanesulfonate
SMILESCCC(CC)COS(C)(=O)=O
InChIInChI=1S/C7H16O3S/c1-4-7(5-2)6-10-11(3,8)9/h7H,4-6H2,1-3H3
InChIKeyNVHOKJJJWMMYNM-UHFFFAOYSA-N
XLogP1.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 51.40
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-Methylbutyl methanesulfonate
CID 21336698
(2S)-2-Methylbutyl methanesulfonate
CID 15698189
4-Methyl-1-pentyl methanesulfonate
CID 22736017
[(2R)-2-methylbutyl] methanesulfonate
CID 87635202
(3-Methyl-5-methylsulfonyloxypentyl) methanesulfonate
CID 351574
2-Methylbutyl methanesulfonate
CID 4155877
2,2-Diethylbutyl methanesulfonate
CID 11020101
4-Methylhexyl methanesulfonate
CID 18922027
2,3-Dimethylbutyl methanesulfonate
CID 19043381
2-Methyl-1-pentyl methanesulfonate
CID 22486761
(4-Methyl-2-propan-2-ylpentyl) methanesulfonate
CID 22597169
3-Methyl-1-pentyl methanesulfonate
CID 22735904

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl methanesulfonate?
The IUPAC name of 2-ethylbutyl methanesulfonate (CID 58027660) is 2-ethylbutyl methanesulfonate.
What is the SMILES notation for 2-ethylbutyl methanesulfonate?
The canonical SMILES for 2-ethylbutyl methanesulfonate is CCC(CC)COS(C)(=O)=O.
What is the InChIKey of 2-ethylbutyl methanesulfonate?
The InChIKey is NVHOKJJJWMMYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O3S/c1-4-7(5-2)6-10-11(3,8)9/h7H,4-6H2,1-3H3.
What are the key properties of 2-ethylbutyl methanesulfonate?
2-ethylbutyl methanesulfonate has a molecular weight of 180.27 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl methanesulfonate is sourced from PubChem (CID 58027660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).