methane;(4-methyloxolan-3-yl) methanesulfonate

C7H16O4S — CID 159316160

IUPACmethane;(4-methyloxolan-3-yl) methanesulfonate
SMILESC.CC1COCC1OS(C)(=O)=O
InChIInChI=1S/C6H12O4S.CH4/c1-5-3-9-4-6(5)10-11(2,7)8;/h5-6H,3-4H2,1-2H3;1H4
InChIKeyLDDVLPNBXKRIFJ-UHFFFAOYSA-N
MW196.27 g/mol
LogP0.63
Rot. Bonds2

About methane;(4-methyloxolan-3-yl) methanesulfonate

methane;(4-methyloxolan-3-yl) methanesulfonate (PubChem CID 159316160) has the molecular formula C7H16O4S and a molecular weight of 196.27 g/mol. Its IUPAC name is methane;(4-methyloxolan-3-yl) methanesulfonate.

Molecular Properties

Compound Namemethane;(4-methyloxolan-3-yl) methanesulfonate
PubChem CID159316160
Molecular FormulaC7H16O4S
Molecular Weight196.27 g/mol
Exact Mass196.08
IUPAC Namemethane;(4-methyloxolan-3-yl) methanesulfonate
SMILESC.CC1COCC1OS(C)(=O)=O
InChIInChI=1S/C6H12O4S.CH4/c1-5-3-9-4-6(5)10-11(2,7)8;/h5-6H,3-4H2,1-2H3;1H4
InChIKeyLDDVLPNBXKRIFJ-UHFFFAOYSA-N
XLogP0.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 50.63
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 methane;(4-methyloxolan-3-yl) methanesulfonate?
The IUPAC name of methane;(4-methyloxolan-3-yl) methanesulfonate (CID 159316160) is methane;(4-methyloxolan-3-yl) methanesulfonate.
What is the SMILES notation for methane;(4-methyloxolan-3-yl) methanesulfonate?
The canonical SMILES for methane;(4-methyloxolan-3-yl) methanesulfonate is C.CC1COCC1OS(C)(=O)=O.
What is the InChIKey of methane;(4-methyloxolan-3-yl) methanesulfonate?
The InChIKey is LDDVLPNBXKRIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S.CH4/c1-5-3-9-4-6(5)10-11(2,7)8;/h5-6H,3-4H2,1-2H3;1H4.
What are the key properties of methane;(4-methyloxolan-3-yl) methanesulfonate?
methane;(4-methyloxolan-3-yl) methanesulfonate has a molecular weight of 196.27 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(4-methyloxolan-3-yl) methanesulfonate is sourced from PubChem (CID 159316160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).