oxetan-3-ylmethanesulfonate

C4H7O4S- — CID 86719976

IUPACoxetan-3-ylmethanesulfonate
SMILESO=S(=O)([O-])CC1COC1
InChIInChI=1S/C4H8O4S/c5-9(6,7)3-4-1-8-2-4/h4H,1-3H2,(H,5,6,7)/p-1
InChIKeyPMZNWKWOURQASJ-UHFFFAOYSA-M
MW151.16 g/mol
LogP-0.82
Rot. Bonds2

About oxetan-3-ylmethanesulfonate

oxetan-3-ylmethanesulfonate (PubChem CID 86719976) has the molecular formula C4H7O4S- and a molecular weight of 151.16 g/mol. Its IUPAC name is oxetan-3-ylmethanesulfonate.

Molecular Properties

Compound Nameoxetan-3-ylmethanesulfonate
PubChem CID86719976
Molecular FormulaC4H7O4S-
Molecular Weight151.16 g/mol
Exact Mass151.01
IUPAC Nameoxetan-3-ylmethanesulfonate
SMILESO=S(=O)([O-])CC1COC1
InChIInChI=1S/C4H8O4S/c5-9(6,7)3-4-1-8-2-4/h4H,1-3H2,(H,5,6,7)/p-1
InChIKeyPMZNWKWOURQASJ-UHFFFAOYSA-M
XLogP-0.82
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 5-0.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Oxetane-3-sulfonate
CID 59513304
Sodium oxetane-3-sulfonate
CID 60108612
Oxetan-3-ylmethanesulfonic acid
CID 86719977
Oxetan-3-ylmethanesulfonyl chloride
CID 90355747
2-(Oxetan-3-yl)ethanesulfonic acid
CID 115013161
Methyl (3-methyloxetan-3-yl)methanesulfonate
CID 118035260
Ethyl (3-methyloxetan-3-yl)methanesulfonate
CID 130383017
Methyl oxetan-3-ylmethanesulfonate
CID 139560110
[3-(Sulfonatomethyl)oxetan-3-yl]methanesulfonate
CID 5205077

Frequently Asked Questions

What is the IUPAC name of oxetan-3-ylmethanesulfonate?
The IUPAC name of oxetan-3-ylmethanesulfonate (CID 86719976) is oxetan-3-ylmethanesulfonate.
What is the SMILES notation for oxetan-3-ylmethanesulfonate?
The canonical SMILES for oxetan-3-ylmethanesulfonate is O=S(=O)([O-])CC1COC1.
What is the InChIKey of oxetan-3-ylmethanesulfonate?
The InChIKey is PMZNWKWOURQASJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8O4S/c5-9(6,7)3-4-1-8-2-4/h4H,1-3H2,(H,5,6,7)/p-1.
What are the key properties of oxetan-3-ylmethanesulfonate?
oxetan-3-ylmethanesulfonate has a molecular weight of 151.16 g/mol, XLogP of -0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-3-ylmethanesulfonate is sourced from PubChem (CID 86719976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).