(3-methoxycyclobutyl) methanesulfonate

C6H12O4S — CID 106822816

IUPAC(3-methoxycyclobutyl) methanesulfonate
SMILESCOC1CC(OS(C)(=O)=O)C1
InChIInChI=1S/C6H12O4S/c1-9-5-3-6(4-5)10-11(2,7)8/h5-6H,3-4H2,1-2H3
InChIKeyVPPFAGZXGLASQF-UHFFFAOYSA-N
MW180.22 g/mol
LogP0.14
Rot. Bonds3

About (3-methoxycyclobutyl) methanesulfonate

(3-methoxycyclobutyl) methanesulfonate (PubChem CID 106822816) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is (3-methoxycyclobutyl) methanesulfonate.

Molecular Properties

Compound Name(3-methoxycyclobutyl) methanesulfonate
PubChem CID106822816
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name(3-methoxycyclobutyl) methanesulfonate
SMILESCOC1CC(OS(C)(=O)=O)C1
InChIInChI=1S/C6H12O4S/c1-9-5-3-6(4-5)10-11(2,7)8/h5-6H,3-4H2,1-2H3
InChIKeyVPPFAGZXGLASQF-UHFFFAOYSA-N
XLogP0.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 50.14
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-methoxycyclobutyl) methanesulfonate?
The IUPAC name of (3-methoxycyclobutyl) methanesulfonate (CID 106822816) is (3-methoxycyclobutyl) methanesulfonate.
What is the SMILES notation for (3-methoxycyclobutyl) methanesulfonate?
The canonical SMILES for (3-methoxycyclobutyl) methanesulfonate is COC1CC(OS(C)(=O)=O)C1.
What is the InChIKey of (3-methoxycyclobutyl) methanesulfonate?
The InChIKey is VPPFAGZXGLASQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-9-5-3-6(4-5)10-11(2,7)8/h5-6H,3-4H2,1-2H3.
What are the key properties of (3-methoxycyclobutyl) methanesulfonate?
(3-methoxycyclobutyl) methanesulfonate has a molecular weight of 180.22 g/mol, XLogP of 0.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycyclobutyl) methanesulfonate is sourced from PubChem (CID 106822816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).