methyl (3-methyloxetan-3-yl)methanesulfonate

C6H12O4S — CID 118035260

IUPACmethyl (3-methyloxetan-3-yl)methanesulfonate
SMILESCOS(=O)(=O)CC1(C)COC1
InChIInChI=1S/C6H12O4S/c1-6(3-10-4-6)5-11(7,8)9-2/h3-5H2,1-2H3
InChIKeyTULRMLOIDSYDKS-UHFFFAOYSA-N
MW180.22 g/mol
LogP-0.00
Rot. Bonds3

About methyl (3-methyloxetan-3-yl)methanesulfonate

methyl (3-methyloxetan-3-yl)methanesulfonate (PubChem CID 118035260) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is methyl (3-methyloxetan-3-yl)methanesulfonate.

Molecular Properties

Compound Namemethyl (3-methyloxetan-3-yl)methanesulfonate
PubChem CID118035260
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Namemethyl (3-methyloxetan-3-yl)methanesulfonate
SMILESCOS(=O)(=O)CC1(C)COC1
InChIInChI=1S/C6H12O4S/c1-6(3-10-4-6)5-11(7,8)9-2/h3-5H2,1-2H3
InChIKeyTULRMLOIDSYDKS-UHFFFAOYSA-N
XLogP-0.00
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 ≤ 5-0.00
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 methyl (3-methyloxetan-3-yl)methanesulfonate?
The IUPAC name of methyl (3-methyloxetan-3-yl)methanesulfonate (CID 118035260) is methyl (3-methyloxetan-3-yl)methanesulfonate.
What is the SMILES notation for methyl (3-methyloxetan-3-yl)methanesulfonate?
The canonical SMILES for methyl (3-methyloxetan-3-yl)methanesulfonate is COS(=O)(=O)CC1(C)COC1.
What is the InChIKey of methyl (3-methyloxetan-3-yl)methanesulfonate?
The InChIKey is TULRMLOIDSYDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-6(3-10-4-6)5-11(7,8)9-2/h3-5H2,1-2H3.
What are the key properties of methyl (3-methyloxetan-3-yl)methanesulfonate?
methyl (3-methyloxetan-3-yl)methanesulfonate has a molecular weight of 180.22 g/mol, XLogP of -0.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3-methyloxetan-3-yl)methanesulfonate is sourced from PubChem (CID 118035260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).