5-pentan-2-yl-1H-pyrazole-4-sulfonyl fluoride

C8H13FN2O2S — CID 165474292

IUPAC5-pentan-2-yl-1H-pyrazole-4-sulfonyl fluoride
SMILESCCCC(C)c1[nH]ncc1S(=O)(=O)F
InChIInChI=1S/C8H13FN2O2S/c1-3-4-6(2)8-7(5-10-11-8)14(9,12)13/h5-6H,3-4H2,1-2H3,(H,10,11)
InChIKeyUCLUKZORYMDBHQ-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.97
Rot. Bonds4

About 5-pentan-2-yl-1H-pyrazole-4-sulfonyl fluoride

5-pentan-2-yl-1H-pyrazole-4-sulfonyl fluoride (PubChem CID 165474292) has the molecular formula C8H13FN2O2S and a molecular weight of 220.27 g/mol. Its IUPAC name is 5-pentan-2-yl-1H-pyrazole-4-sulfonyl fluoride.

Molecular Properties

Compound Name5-pentan-2-yl-1H-pyrazole-4-sulfonyl fluoride
PubChem CID165474292
Molecular FormulaC8H13FN2O2S
Molecular Weight220.27 g/mol
Exact Mass220.07
IUPAC Name5-pentan-2-yl-1H-pyrazole-4-sulfonyl fluoride
SMILESCCCC(C)c1[nH]ncc1S(=O)(=O)F
InChIInChI=1S/C8H13FN2O2S/c1-3-4-6(2)8-7(5-10-11-8)14(9,12)13/h5-6H,3-4H2,1-2H3,(H,10,11)
InChIKeyUCLUKZORYMDBHQ-UHFFFAOYSA-N
XLogP1.97
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-pentan-2-yl-1H-pyrazole-4-sulfonyl fluoride?
The IUPAC name of 5-pentan-2-yl-1H-pyrazole-4-sulfonyl fluoride (CID 165474292) is 5-pentan-2-yl-1H-pyrazole-4-sulfonyl fluoride.
What is the SMILES notation for 5-pentan-2-yl-1H-pyrazole-4-sulfonyl fluoride?
The canonical SMILES for 5-pentan-2-yl-1H-pyrazole-4-sulfonyl fluoride is CCCC(C)c1[nH]ncc1S(=O)(=O)F.
What is the InChIKey of 5-pentan-2-yl-1H-pyrazole-4-sulfonyl fluoride?
The InChIKey is UCLUKZORYMDBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FN2O2S/c1-3-4-6(2)8-7(5-10-11-8)14(9,12)13/h5-6H,3-4H2,1-2H3,(H,10,11).
What are the key properties of 5-pentan-2-yl-1H-pyrazole-4-sulfonyl fluoride?
5-pentan-2-yl-1H-pyrazole-4-sulfonyl fluoride has a molecular weight of 220.27 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentan-2-yl-1H-pyrazole-4-sulfonyl fluoride is sourced from PubChem (CID 165474292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).