3-methoxybutyl methanesulfonate

C6H14O4S — CID 14534031

IUPAC3-methoxybutyl methanesulfonate
SMILESCOC(C)CCOS(C)(=O)=O
InChIInChI=1S/C6H14O4S/c1-6(9-2)4-5-10-11(3,7)8/h6H,4-5H2,1-3H3
InChIKeyYJYJAHMOLOESNY-UHFFFAOYSA-N
MW182.24 g/mol
LogP0.39
Rot. Bonds5

About 3-methoxybutyl methanesulfonate

3-methoxybutyl methanesulfonate (PubChem CID 14534031) has the molecular formula C6H14O4S and a molecular weight of 182.24 g/mol. Its IUPAC name is 3-methoxybutyl methanesulfonate.

Molecular Properties

Compound Name3-methoxybutyl methanesulfonate
PubChem CID14534031
Molecular FormulaC6H14O4S
Molecular Weight182.24 g/mol
Exact Mass182.06
IUPAC Name3-methoxybutyl methanesulfonate
SMILESCOC(C)CCOS(C)(=O)=O
InChIInChI=1S/C6H14O4S/c1-6(9-2)4-5-10-11(3,7)8/h6H,4-5H2,1-3H3
InChIKeyYJYJAHMOLOESNY-UHFFFAOYSA-N
XLogP0.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxybutyl methanesulfonate?
The IUPAC name of 3-methoxybutyl methanesulfonate (CID 14534031) is 3-methoxybutyl methanesulfonate.
What is the SMILES notation for 3-methoxybutyl methanesulfonate?
The canonical SMILES for 3-methoxybutyl methanesulfonate is COC(C)CCOS(C)(=O)=O.
What is the InChIKey of 3-methoxybutyl methanesulfonate?
The InChIKey is YJYJAHMOLOESNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O4S/c1-6(9-2)4-5-10-11(3,7)8/h6H,4-5H2,1-3H3.
What are the key properties of 3-methoxybutyl methanesulfonate?
3-methoxybutyl methanesulfonate has a molecular weight of 182.24 g/mol, XLogP of 0.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxybutyl methanesulfonate is sourced from PubChem (CID 14534031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).