oxolan-3-yl methanesulfonate

C5H10O4S — CID 15278452

IUPACoxolan-3-yl methanesulfonate
SMILESCS(=O)(=O)OC1CCOC1
InChIInChI=1S/C5H10O4S/c1-10(6,7)9-5-2-3-8-4-5/h5H,2-4H2,1H3
InChIKeyKHXQGLSTCGSGLW-UHFFFAOYSA-N
MW166.20 g/mol
LogP-0.25
Rot. Bonds2

About oxolan-3-yl methanesulfonate

oxolan-3-yl methanesulfonate (PubChem CID 15278452) has the molecular formula C5H10O4S and a molecular weight of 166.20 g/mol. Its IUPAC name is oxolan-3-yl methanesulfonate.

Molecular Properties

Compound Nameoxolan-3-yl methanesulfonate
PubChem CID15278452
Molecular FormulaC5H10O4S
Molecular Weight166.20 g/mol
Exact Mass166.03
IUPAC Nameoxolan-3-yl methanesulfonate
SMILESCS(=O)(=O)OC1CCOC1
InChIInChI=1S/C5H10O4S/c1-10(6,7)9-5-2-3-8-4-5/h5H,2-4H2,1H3
InChIKeyKHXQGLSTCGSGLW-UHFFFAOYSA-N
XLogP-0.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 5-0.25
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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Related Compounds

(Tetrahydrofuran-2-yl)methyl methanesulfonate
CID 266119
1,3-Dimethoxypropan-2-yl methanesulfonate
CID 22595786
(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl methanesulfonate
CID 15570840
rac-(3R,4S)-4-methoxyoxolane-3-sulfonyl chloride
CID 124710168
1-(Oxiran-2-yl)ethyl methanesulfonate
CID 13978132
[(1R)-1-[(2R,3R)-3-methyloxiran-2-yl]ethyl] methanesulfonate
CID 134889885
2-Isopropoxyethyl Methanesulfonate
CID 18465045
(3-Fluorooxolan-3-yl) methanesulfonate
CID 175426063
Oxolane-3,4-diyl dimethanesulfonate
CID 325978
[(3S,4S)-4-methylsulfonyloxyoxolan-3-yl] methanesulfonate
CID 15046543
4-Ethoxyoxolane-3-sulfonyl fluoride
CID 130815232
(3R,4S)-4-Methoxyoxolane-3-sulfonyl fluoride
CID 130915436

Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl methanesulfonate?
The IUPAC name of oxolan-3-yl methanesulfonate (CID 15278452) is oxolan-3-yl methanesulfonate.
What is the SMILES notation for oxolan-3-yl methanesulfonate?
The canonical SMILES for oxolan-3-yl methanesulfonate is CS(=O)(=O)OC1CCOC1.
What is the InChIKey of oxolan-3-yl methanesulfonate?
The InChIKey is KHXQGLSTCGSGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4S/c1-10(6,7)9-5-2-3-8-4-5/h5H,2-4H2,1H3.
What are the key properties of oxolan-3-yl methanesulfonate?
oxolan-3-yl methanesulfonate has a molecular weight of 166.20 g/mol, XLogP of -0.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl methanesulfonate is sourced from PubChem (CID 15278452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).