difluoromethyl 1H-pyrazol-5-ylmethanesulfonate

C5H6F2N2O3S — CID 172849607

IUPACdifluoromethyl 1H-pyrazol-5-ylmethanesulfonate
SMILESO=S(=O)(Cc1ccn[nH]1)OC(F)F
InChIInChI=1S/C5H6F2N2O3S/c6-5(7)12-13(10,11)3-4-1-2-8-9-4/h1-2,5H,3H2,(H,8,9)
InChIKeyXWULFHGHDLNCGP-UHFFFAOYSA-N
MW212.18 g/mol
LogP0.48
Rot. Bonds4

About difluoromethyl 1H-pyrazol-5-ylmethanesulfonate

difluoromethyl 1H-pyrazol-5-ylmethanesulfonate (PubChem CID 172849607) has the molecular formula C5H6F2N2O3S and a molecular weight of 212.18 g/mol. Its IUPAC name is difluoromethyl 1H-pyrazol-5-ylmethanesulfonate.

Molecular Properties

Compound Namedifluoromethyl 1H-pyrazol-5-ylmethanesulfonate
PubChem CID172849607
Molecular FormulaC5H6F2N2O3S
Molecular Weight212.18 g/mol
Exact Mass212.01
IUPAC Namedifluoromethyl 1H-pyrazol-5-ylmethanesulfonate
SMILESO=S(=O)(Cc1ccn[nH]1)OC(F)F
InChIInChI=1S/C5H6F2N2O3S/c6-5(7)12-13(10,11)3-4-1-2-8-9-4/h1-2,5H,3H2,(H,8,9)
InChIKeyXWULFHGHDLNCGP-UHFFFAOYSA-N
XLogP0.48
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.18
LogP ≤ 50.48
H-Bond Donors ≤ 51
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 difluoromethyl 1H-pyrazol-5-ylmethanesulfonate?
The IUPAC name of difluoromethyl 1H-pyrazol-5-ylmethanesulfonate (CID 172849607) is difluoromethyl 1H-pyrazol-5-ylmethanesulfonate.
What is the SMILES notation for difluoromethyl 1H-pyrazol-5-ylmethanesulfonate?
The canonical SMILES for difluoromethyl 1H-pyrazol-5-ylmethanesulfonate is O=S(=O)(Cc1ccn[nH]1)OC(F)F.
What is the InChIKey of difluoromethyl 1H-pyrazol-5-ylmethanesulfonate?
The InChIKey is XWULFHGHDLNCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F2N2O3S/c6-5(7)12-13(10,11)3-4-1-2-8-9-4/h1-2,5H,3H2,(H,8,9).
What are the key properties of difluoromethyl 1H-pyrazol-5-ylmethanesulfonate?
difluoromethyl 1H-pyrazol-5-ylmethanesulfonate has a molecular weight of 212.18 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethyl 1H-pyrazol-5-ylmethanesulfonate is sourced from PubChem (CID 172849607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).