1-ethylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C15H20BFN2O4S — CID 156682211

IUPAC1-ethylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCCS(=O)(=O)n1ncc2c(B3OC(C)(C)C(C)(C)O3)cc(F)cc21
InChIInChI=1S/C15H20BFN2O4S/c1-6-24(20,21)19-13-8-10(17)7-12(11(13)9-18-19)16-22-14(2,3)15(4,5)23-16/h7-9H,6H2,1-5H3
InChIKeyKWHXJXVRFUNVQC-UHFFFAOYSA-N
MW354.21 g/mol
LogP1.67
Rot. Bonds3

About 1-ethylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

1-ethylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 156682211) has the molecular formula C15H20BFN2O4S and a molecular weight of 354.21 g/mol. Its IUPAC name is 1-ethylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name1-ethylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID156682211
Molecular FormulaC15H20BFN2O4S
Molecular Weight354.21 g/mol
Exact Mass354.12
IUPAC Name1-ethylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCCS(=O)(=O)n1ncc2c(B3OC(C)(C)C(C)(C)O3)cc(F)cc21
InChIInChI=1S/C15H20BFN2O4S/c1-6-24(20,21)19-13-8-10(17)7-12(11(13)9-18-19)16-22-14(2,3)15(4,5)23-16/h7-9H,6H2,1-5H3
InChIKeyKWHXJXVRFUNVQC-UHFFFAOYSA-N
XLogP1.67
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 1-ethylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 156682211) is 1-ethylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 1-ethylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 1-ethylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is CCS(=O)(=O)n1ncc2c(B3OC(C)(C)C(C)(C)O3)cc(F)cc21.
What is the InChIKey of 1-ethylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is KWHXJXVRFUNVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BFN2O4S/c1-6-24(20,21)19-13-8-10(17)7-12(11(13)9-18-19)16-22-14(2,3)15(4,5)23-16/h7-9H,6H2,1-5H3.
What are the key properties of 1-ethylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
1-ethylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 354.21 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 156682211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).