2-(oxetan-3-yl)butyl methanesulfonate

C8H16O4S — CID 87350895

IUPAC2-(oxetan-3-yl)butyl methanesulfonate
SMILESCCC(COS(C)(=O)=O)C1COC1
InChIInChI=1S/C8H16O4S/c1-3-7(8-4-11-5-8)6-12-13(2,9)10/h7-8H,3-6H2,1-2H3
InChIKeyMGMQPKFJCMZYLS-UHFFFAOYSA-N
MW208.28 g/mol
LogP0.64
Rot. Bonds5

About 2-(oxetan-3-yl)butyl methanesulfonate

2-(oxetan-3-yl)butyl methanesulfonate (PubChem CID 87350895) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is 2-(oxetan-3-yl)butyl methanesulfonate.

Molecular Properties

Compound Name2-(oxetan-3-yl)butyl methanesulfonate
PubChem CID87350895
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Name2-(oxetan-3-yl)butyl methanesulfonate
SMILESCCC(COS(C)(=O)=O)C1COC1
InChIInChI=1S/C8H16O4S/c1-3-7(8-4-11-5-8)6-12-13(2,9)10/h7-8H,3-6H2,1-2H3
InChIKeyMGMQPKFJCMZYLS-UHFFFAOYSA-N
XLogP0.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 50.64
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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Related Compounds

2,2-dicyclopropylethyl methanesulfonate
CID 23224634
2-cyclopropylpropyl methanesulfonate
CID 175959221
[3-methylsulfonyloxy-2-(2-phenyl-1,3-dioxan-5-yl)propyl] methanesulfonate
CID 59283270
oxetan-3-ylmethyl methanesulfonate
CID 86680078
3-[1-[1-(oxetan-3-yl)propylperoxy]propyl]oxetane
CID 175374281
2-fluorobutyl methanesulfonate
CID 139711302
2-propan-2-yloxybutyl methanesulfonate
CID 160973482
(2-ethyl-3-methylbutyl) methanesulfonate
CID 155316894
[3-hydroxy-2-(hydroxymethyl)propyl] methanesulfonate
CID 71337924
2-ethylpentyl methanesulfonate
CID 87281207
2-butan-2-yloxypropyl methanesulfonate
CID 118371475
[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]butyl] methanesulfonate
CID 10063178

Frequently Asked Questions

What is the IUPAC name of 2-(oxetan-3-yl)butyl methanesulfonate?
The IUPAC name of 2-(oxetan-3-yl)butyl methanesulfonate (CID 87350895) is 2-(oxetan-3-yl)butyl methanesulfonate.
What is the SMILES notation for 2-(oxetan-3-yl)butyl methanesulfonate?
The canonical SMILES for 2-(oxetan-3-yl)butyl methanesulfonate is CCC(COS(C)(=O)=O)C1COC1.
What is the InChIKey of 2-(oxetan-3-yl)butyl methanesulfonate?
The InChIKey is MGMQPKFJCMZYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S/c1-3-7(8-4-11-5-8)6-12-13(2,9)10/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-(oxetan-3-yl)butyl methanesulfonate?
2-(oxetan-3-yl)butyl methanesulfonate has a molecular weight of 208.28 g/mol, XLogP of 0.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxetan-3-yl)butyl methanesulfonate is sourced from PubChem (CID 87350895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).