2-tert-butyl-4,5,6,7-tetrahydroindazole-3-sulfonyl fluoride

C11H17FN2O2S — CID 165452858

IUPAC2-tert-butyl-4,5,6,7-tetrahydroindazole-3-sulfonyl fluoride
SMILESCC(C)(C)n1nc2c(c1S(=O)(=O)F)CCCC2
InChIInChI=1S/C11H17FN2O2S/c1-11(2,3)14-10(17(12,15)16)8-6-4-5-7-9(8)13-14/h4-7H2,1-3H3
InChIKeyUOOYGOIHWLAFQQ-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.18
Rot. Bonds1

About 2-tert-butyl-4,5,6,7-tetrahydroindazole-3-sulfonyl fluoride

2-tert-butyl-4,5,6,7-tetrahydroindazole-3-sulfonyl fluoride (PubChem CID 165452858) has the molecular formula C11H17FN2O2S and a molecular weight of 260.33 g/mol. Its IUPAC name is 2-tert-butyl-4,5,6,7-tetrahydroindazole-3-sulfonyl fluoride.

Molecular Properties

Compound Name2-tert-butyl-4,5,6,7-tetrahydroindazole-3-sulfonyl fluoride
PubChem CID165452858
Molecular FormulaC11H17FN2O2S
Molecular Weight260.33 g/mol
Exact Mass260.10
IUPAC Name2-tert-butyl-4,5,6,7-tetrahydroindazole-3-sulfonyl fluoride
SMILESCC(C)(C)n1nc2c(c1S(=O)(=O)F)CCCC2
InChIInChI=1S/C11H17FN2O2S/c1-11(2,3)14-10(17(12,15)16)8-6-4-5-7-9(8)13-14/h4-7H2,1-3H3
InChIKeyUOOYGOIHWLAFQQ-UHFFFAOYSA-N
XLogP2.18
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4,5,6,7-tetrahydroindazole-3-sulfonyl fluoride?
The IUPAC name of 2-tert-butyl-4,5,6,7-tetrahydroindazole-3-sulfonyl fluoride (CID 165452858) is 2-tert-butyl-4,5,6,7-tetrahydroindazole-3-sulfonyl fluoride.
What is the SMILES notation for 2-tert-butyl-4,5,6,7-tetrahydroindazole-3-sulfonyl fluoride?
The canonical SMILES for 2-tert-butyl-4,5,6,7-tetrahydroindazole-3-sulfonyl fluoride is CC(C)(C)n1nc2c(c1S(=O)(=O)F)CCCC2.
What is the InChIKey of 2-tert-butyl-4,5,6,7-tetrahydroindazole-3-sulfonyl fluoride?
The InChIKey is UOOYGOIHWLAFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN2O2S/c1-11(2,3)14-10(17(12,15)16)8-6-4-5-7-9(8)13-14/h4-7H2,1-3H3.
What are the key properties of 2-tert-butyl-4,5,6,7-tetrahydroindazole-3-sulfonyl fluoride?
2-tert-butyl-4,5,6,7-tetrahydroindazole-3-sulfonyl fluoride has a molecular weight of 260.33 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4,5,6,7-tetrahydroindazole-3-sulfonyl fluoride is sourced from PubChem (CID 165452858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).