5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1H-pyrazole

C7H3F9N2O2S — CID 87075086

IUPAC5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1H-pyrazole
SMILESO=S(=O)(c1ccn[nH]1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H3F9N2O2S/c8-4(9,6(12,13)14)5(10,11)7(15,16)21(19,20)3-1-2-17-18-3/h1-2H,(H,17,18)
InChIKeyRNIIMQDYCKGXDI-UHFFFAOYSA-N
MW350.16 g/mol
LogP2.61
Rot. Bonds4

About 5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1H-pyrazole

5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1H-pyrazole (PubChem CID 87075086) has the molecular formula C7H3F9N2O2S and a molecular weight of 350.16 g/mol. Its IUPAC name is 5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1H-pyrazole.

Molecular Properties

Compound Name5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1H-pyrazole
PubChem CID87075086
Molecular FormulaC7H3F9N2O2S
Molecular Weight350.16 g/mol
Exact Mass349.98
IUPAC Name5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1H-pyrazole
SMILESO=S(=O)(c1ccn[nH]1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H3F9N2O2S/c8-4(9,6(12,13)14)5(10,11)7(15,16)21(19,20)3-1-2-17-18-3/h1-2H,(H,17,18)
InChIKeyRNIIMQDYCKGXDI-UHFFFAOYSA-N
XLogP2.61
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.16
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1H-pyrazole?
The IUPAC name of 5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1H-pyrazole (CID 87075086) is 5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1H-pyrazole.
What is the SMILES notation for 5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1H-pyrazole?
The canonical SMILES for 5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1H-pyrazole is O=S(=O)(c1ccn[nH]1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1H-pyrazole?
The InChIKey is RNIIMQDYCKGXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F9N2O2S/c8-4(9,6(12,13)14)5(10,11)7(15,16)21(19,20)3-1-2-17-18-3/h1-2H,(H,17,18).
What are the key properties of 5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1H-pyrazole?
5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1H-pyrazole has a molecular weight of 350.16 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-1H-pyrazole is sourced from PubChem (CID 87075086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).