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

C12H19F3N2O7S2 — CID 159228844

IUPACmethanesulfonic acid;[2-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]oxan-4-yl]methanesulfonic acid
SMILESCS(=O)(=O)O.O=S(=O)(O)CC1CCOC(c2cc(CC(F)(F)F)[nH]n2)C1
InChIInChI=1S/C11H15F3N2O4S.CH4O3S/c12-11(13,14)5-8-4-9(16-15-8)10-3-7(1-2-20-10)6-21(17,18)19;1-5(2,3)4/h4,7,10H,1-3,5-6H2,(H,15,16)(H,17,18,19);1H3,(H,2,3,4)
InChIKeyCKNYZKANIFWIPL-UHFFFAOYSA-N
MW424.42 g/mol
LogP1.37
Rot. Bonds4

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

methanesulfonic acid;[2-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]oxan-4-yl]methanesulfonic acid (PubChem CID 159228844) has the molecular formula C12H19F3N2O7S2 and a molecular weight of 424.42 g/mol. Its IUPAC name is methanesulfonic acid;[2-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]oxan-4-yl]methanesulfonic acid.

Molecular Properties

Compound Namemethanesulfonic acid;[2-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]oxan-4-yl]methanesulfonic acid
PubChem CID159228844
Molecular FormulaC12H19F3N2O7S2
Molecular Weight424.42 g/mol
Exact Mass424.06
IUPAC Namemethanesulfonic acid;[2-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]oxan-4-yl]methanesulfonic acid
SMILESCS(=O)(=O)O.O=S(=O)(O)CC1CCOC(c2cc(CC(F)(F)F)[nH]n2)C1
InChIInChI=1S/C11H15F3N2O4S.CH4O3S/c12-11(13,14)5-8-4-9(16-15-8)10-3-7(1-2-20-10)6-21(17,18)19;1-5(2,3)4/h4,7,10H,1-3,5-6H2,(H,15,16)(H,17,18,19);1H3,(H,2,3,4)
InChIKeyCKNYZKANIFWIPL-UHFFFAOYSA-N
XLogP1.37
TPSA146.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 51.37
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
[2-[3-(1,1-difluoroethyl)-1H-pyrazol-5-yl]oxan-4-yl]methanesulfonic acid;methanesulfonic acid
CID 161498055
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 methanesulfonic acid;[2-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]oxan-4-yl]methanesulfonic acid?
The IUPAC name of methanesulfonic acid;[2-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]oxan-4-yl]methanesulfonic acid (CID 159228844) is methanesulfonic acid;[2-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]oxan-4-yl]methanesulfonic acid.
What is the SMILES notation for methanesulfonic acid;[2-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]oxan-4-yl]methanesulfonic acid?
The canonical SMILES for methanesulfonic acid;[2-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]oxan-4-yl]methanesulfonic acid is CS(=O)(=O)O.O=S(=O)(O)CC1CCOC(c2cc(CC(F)(F)F)[nH]n2)C1.
What is the InChIKey of methanesulfonic acid;[2-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]oxan-4-yl]methanesulfonic acid?
The InChIKey is CKNYZKANIFWIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O4S.CH4O3S/c12-11(13,14)5-8-4-9(16-15-8)10-3-7(1-2-20-10)6-21(17,18)19;1-5(2,3)4/h4,7,10H,1-3,5-6H2,(H,15,16)(H,17,18,19);1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;[2-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]oxan-4-yl]methanesulfonic acid?
methanesulfonic acid;[2-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]oxan-4-yl]methanesulfonic acid has a molecular weight of 424.42 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;[2-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]oxan-4-yl]methanesulfonic acid is sourced from PubChem (CID 159228844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).