methanesulfonic acid;oxane

C6H14O4S — CID 160985149

IUPACmethanesulfonic acid;oxane
SMILESC1CCOCC1.CS(=O)(=O)O
InChIInChI=1S/C5H10O.CH4O3S/c1-2-4-6-5-3-1;1-5(2,3)4/h1-5H2;1H3,(H,2,3,4)
InChIKeyTTWGHROTSFCFTJ-UHFFFAOYSA-N
MW182.24 g/mol
LogP0.69
Rot. Bonds

About methanesulfonic acid;oxane

methanesulfonic acid;oxane (PubChem CID 160985149) has the molecular formula C6H14O4S and a molecular weight of 182.24 g/mol. Its IUPAC name is methanesulfonic acid;oxane.

Molecular Properties

Compound Namemethanesulfonic acid;oxane
PubChem CID160985149
Molecular FormulaC6H14O4S
Molecular Weight182.24 g/mol
Exact Mass182.06
IUPAC Namemethanesulfonic acid;oxane
SMILESC1CCOCC1.CS(=O)(=O)O
InChIInChI=1S/C5H10O.CH4O3S/c1-2-4-6-5-3-1;1-5(2,3)4/h1-5H2;1H3,(H,2,3,4)
InChIKeyTTWGHROTSFCFTJ-UHFFFAOYSA-N
XLogP0.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;oxane?
The IUPAC name of methanesulfonic acid;oxane (CID 160985149) is methanesulfonic acid;oxane.
What is the SMILES notation for methanesulfonic acid;oxane?
The canonical SMILES for methanesulfonic acid;oxane is C1CCOCC1.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;oxane?
The InChIKey is TTWGHROTSFCFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O.CH4O3S/c1-2-4-6-5-3-1;1-5(2,3)4/h1-5H2;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;oxane?
methanesulfonic acid;oxane has a molecular weight of 182.24 g/mol, XLogP of 0.69, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;oxane is sourced from PubChem (CID 160985149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).