[2-[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]oxan-4-yl]methanesulfonic acid;methanesulfonic acid

C12H20F2N2O7S2 — CID 161498055

IUPAC[2-[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]oxan-4-yl]methanesulfonic acid;methanesulfonic acid
SMILESCC(F)(F)c1cc(C2CC(CS(=O)(=O)O)CCO2)[nH]n1.CS(=O)(=O)O
InChIInChI=1S/C11H16F2N2O4S.CH4O3S/c1-11(12,13)10-5-8(14-15-10)9-4-7(2-3-19-9)6-20(16,17)18;1-5(2,3)4/h5,7,9H,2-4,6H2,1H3,(H,14,15)(H,16,17,18);1H3,(H,2,3,4)
InChIKeyVAFZMOMKBZJRMR-UHFFFAOYSA-N
MW406.43 g/mol
LogP1.38
Rot. Bonds4

About [2-[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]oxan-4-yl]methanesulfonic acid;methanesulfonic acid

[2-[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]oxan-4-yl]methanesulfonic acid;methanesulfonic acid (PubChem CID 161498055) has the molecular formula C12H20F2N2O7S2 and a molecular weight of 406.43 g/mol. Its IUPAC name is [2-[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]oxan-4-yl]methanesulfonic acid;methanesulfonic acid.

Molecular Properties

Compound Name[2-[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]oxan-4-yl]methanesulfonic acid;methanesulfonic acid
PubChem CID161498055
Molecular FormulaC12H20F2N2O7S2
Molecular Weight406.43 g/mol
Exact Mass406.07
IUPAC Name[2-[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]oxan-4-yl]methanesulfonic acid;methanesulfonic acid
SMILESCC(F)(F)c1cc(C2CC(CS(=O)(=O)O)CCO2)[nH]n1.CS(=O)(=O)O
InChIInChI=1S/C11H16F2N2O4S.CH4O3S/c1-11(12,13)10-5-8(14-15-10)9-4-7(2-3-19-9)6-20(16,17)18;1-5(2,3)4/h5,7,9H,2-4,6H2,1H3,(H,14,15)(H,16,17,18);1H3,(H,2,3,4)
InChIKeyVAFZMOMKBZJRMR-UHFFFAOYSA-N
XLogP1.38
TPSA146.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]oxan-4-yl] methanesulfonate
CID 126744230
[2-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]oxan-4-yl] methanesulfonate
CID 126744580
[2-[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]oxan-4-yl] methanesulfonate
CID 126744626
3-(1,1-difluoroethyl)-5-(4-methyloxan-2-yl)-1H-pyrazole
CID 126763985
[2-[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]oxan-4-yl]methanesulfonic acid
CID 152256704
[2-[1-Methyl-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl]methanesulfonic acid
CID 153964932
methanesulfonic acid;[2-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]oxan-4-yl]methanesulfonic acid
CID 159228844
1-(3,3-difluorocyclobutyl)-N-[[(2R,3S)-2-(1H-pyrazol-5-yl)oxan-3-yl]methyl]methanesulfonamide
CID 137871224
[2-[1-(Methoxymethyl)-3-(trifluoromethyl)pyrazol-5-yl]oxan-4-yl]methanesulfonic acid
CID 149866004
[2-[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]oxan-4-yl]methanesulfonate
CID 152256703
[2-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]oxan-4-yl]methanesulfonic acid
CID 159228845

Frequently Asked Questions

What is the IUPAC name of [2-[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]oxan-4-yl]methanesulfonic acid;methanesulfonic acid?
The IUPAC name of [2-[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]oxan-4-yl]methanesulfonic acid;methanesulfonic acid (CID 161498055) is [2-[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]oxan-4-yl]methanesulfonic acid;methanesulfonic acid.
What is the SMILES notation for [2-[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]oxan-4-yl]methanesulfonic acid;methanesulfonic acid?
The canonical SMILES for [2-[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]oxan-4-yl]methanesulfonic acid;methanesulfonic acid is CC(F)(F)c1cc(C2CC(CS(=O)(=O)O)CCO2)[nH]n1.CS(=O)(=O)O.
What is the InChIKey of [2-[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]oxan-4-yl]methanesulfonic acid;methanesulfonic acid?
The InChIKey is VAFZMOMKBZJRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2O4S.CH4O3S/c1-11(12,13)10-5-8(14-15-10)9-4-7(2-3-19-9)6-20(16,17)18;1-5(2,3)4/h5,7,9H,2-4,6H2,1H3,(H,14,15)(H,16,17,18);1H3,(H,2,3,4).
What are the key properties of [2-[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]oxan-4-yl]methanesulfonic acid;methanesulfonic acid?
[2-[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]oxan-4-yl]methanesulfonic acid;methanesulfonic acid has a molecular weight of 406.43 g/mol, XLogP of 1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]oxan-4-yl]methanesulfonic acid;methanesulfonic acid is sourced from PubChem (CID 161498055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).