[3-(sulfonatomethyl)oxetan-3-yl]methanesulfonate

C5H8O7S2-2 — CID 5205077

IUPAC[3-(sulfonatomethyl)oxetan-3-yl]methanesulfonate
SMILESO=S(=O)([O-])CC1(CS(=O)(=O)[O-])COC1
InChIInChI=1S/C5H10O7S2/c6-13(7,8)3-5(1-12-2-5)4-14(9,10)11/h1-4H2,(H,6,7,8)(H,9,10,11)/p-2
InChIKeyLGASROCSHXBTOT-UHFFFAOYSA-L
MW244.25 g/mol
LogP-1.91
Rot. Bonds4

About [3-(sulfonatomethyl)oxetan-3-yl]methanesulfonate

[3-(sulfonatomethyl)oxetan-3-yl]methanesulfonate (PubChem CID 5205077) has the molecular formula C5H8O7S2-2 and a molecular weight of 244.25 g/mol. Its IUPAC name is [3-(sulfonatomethyl)oxetan-3-yl]methanesulfonate.

Molecular Properties

Compound Name[3-(sulfonatomethyl)oxetan-3-yl]methanesulfonate
PubChem CID5205077
Molecular FormulaC5H8O7S2-2
Molecular Weight244.25 g/mol
Exact Mass243.97
IUPAC Name[3-(sulfonatomethyl)oxetan-3-yl]methanesulfonate
SMILESO=S(=O)([O-])CC1(CS(=O)(=O)[O-])COC1
InChIInChI=1S/C5H10O7S2/c6-13(7,8)3-5(1-12-2-5)4-14(9,10)11/h1-4H2,(H,6,7,8)(H,9,10,11)/p-2
InChIKeyLGASROCSHXBTOT-UHFFFAOYSA-L
XLogP-1.91
TPSA123.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 5-1.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3-Methyloxetan-3-yl)methanesulfonyl chloride
CID 53484656
(3-Methyloxetan-3-yl)methanesulfonyl fluoride
CID 131165678
Methyl (3-fluorooxetan-3-yl)methanesulfonate
CID 134539040
Sodium [3-(sulfomethyl)oxetan-3-yl]methanesulfonic acid
CID 24192488
[3-(Sulfomethyl)oxetan-3-yl]methanesulfonic acid
CID 421956
2-(Methoxymethyl)-2-methylpropane-1,3-disulfonic acid
CID 58983862
Oxetan-3-ylmethanesulfonate
CID 86719976
Oxetan-3-ylmethanesulfonic acid
CID 86719977
(3-Methyloxetan-3-yl)methyl ethanesulfonate
CID 87530881
(3-Methyloxetan-3-yl)methanesulfonic acid
CID 87625488
(3-Methyloxetan-3-yl)methanesulfinate
CID 89753155
Methyl (3-methyloxetan-3-yl)methanesulfonate
CID 118035260

Frequently Asked Questions

What is the IUPAC name of [3-(sulfonatomethyl)oxetan-3-yl]methanesulfonate?
The IUPAC name of [3-(sulfonatomethyl)oxetan-3-yl]methanesulfonate (CID 5205077) is [3-(sulfonatomethyl)oxetan-3-yl]methanesulfonate.
What is the SMILES notation for [3-(sulfonatomethyl)oxetan-3-yl]methanesulfonate?
The canonical SMILES for [3-(sulfonatomethyl)oxetan-3-yl]methanesulfonate is O=S(=O)([O-])CC1(CS(=O)(=O)[O-])COC1.
What is the InChIKey of [3-(sulfonatomethyl)oxetan-3-yl]methanesulfonate?
The InChIKey is LGASROCSHXBTOT-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H10O7S2/c6-13(7,8)3-5(1-12-2-5)4-14(9,10)11/h1-4H2,(H,6,7,8)(H,9,10,11)/p-2.
What are the key properties of [3-(sulfonatomethyl)oxetan-3-yl]methanesulfonate?
[3-(sulfonatomethyl)oxetan-3-yl]methanesulfonate has a molecular weight of 244.25 g/mol, XLogP of -1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(sulfonatomethyl)oxetan-3-yl]methanesulfonate is sourced from PubChem (CID 5205077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).