ethyl (3-methyloxetan-3-yl)methanesulfonate

C7H14O4S — CID 130383017

IUPACethyl (3-methyloxetan-3-yl)methanesulfonate
SMILESCCOS(=O)(=O)CC1(C)COC1
InChIInChI=1S/C7H14O4S/c1-3-11-12(8,9)6-7(2)4-10-5-7/h3-6H2,1-2H3
InChIKeyKQLZZYRXSBUBSW-UHFFFAOYSA-N
MW194.25 g/mol
LogP0.39
Rot. Bonds4

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

ethyl (3-methyloxetan-3-yl)methanesulfonate (PubChem CID 130383017) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is ethyl (3-methyloxetan-3-yl)methanesulfonate.

Molecular Properties

Compound Nameethyl (3-methyloxetan-3-yl)methanesulfonate
PubChem CID130383017
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Nameethyl (3-methyloxetan-3-yl)methanesulfonate
SMILESCCOS(=O)(=O)CC1(C)COC1
InChIInChI=1S/C7H14O4S/c1-3-11-12(8,9)6-7(2)4-10-5-7/h3-6H2,1-2H3
InChIKeyKQLZZYRXSBUBSW-UHFFFAOYSA-N
XLogP0.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
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 ethyl (3-methyloxetan-3-yl)methanesulfonate?
The IUPAC name of ethyl (3-methyloxetan-3-yl)methanesulfonate (CID 130383017) is ethyl (3-methyloxetan-3-yl)methanesulfonate.
What is the SMILES notation for ethyl (3-methyloxetan-3-yl)methanesulfonate?
The canonical SMILES for ethyl (3-methyloxetan-3-yl)methanesulfonate is CCOS(=O)(=O)CC1(C)COC1.
What is the InChIKey of ethyl (3-methyloxetan-3-yl)methanesulfonate?
The InChIKey is KQLZZYRXSBUBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-3-11-12(8,9)6-7(2)4-10-5-7/h3-6H2,1-2H3.
What are the key properties of ethyl (3-methyloxetan-3-yl)methanesulfonate?
ethyl (3-methyloxetan-3-yl)methanesulfonate has a molecular weight of 194.25 g/mol, XLogP of 0.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3-methyloxetan-3-yl)methanesulfonate is sourced from PubChem (CID 130383017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).