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

C16H21BFNO4S — CID 150746601

IUPAC1-ethylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCCS(=O)(=O)n1ccc2c(B3OC(C)(C)C(C)(C)O3)cc(F)cc21
InChIInChI=1S/C16H21BFNO4S/c1-6-24(20,21)19-8-7-12-13(9-11(18)10-14(12)19)17-22-15(2,3)16(4,5)23-17/h7-10H,6H2,1-5H3
InChIKeyJUZCZYTYEDZNFQ-UHFFFAOYSA-N
MW353.22 g/mol
LogP2.28
Rot. Bonds3

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

1-ethylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (PubChem CID 150746601) has the molecular formula C16H21BFNO4S and a molecular weight of 353.22 g/mol. Its IUPAC name is 1-ethylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

Molecular Properties

Compound Name1-ethylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
PubChem CID150746601
Molecular FormulaC16H21BFNO4S
Molecular Weight353.22 g/mol
Exact Mass353.13
IUPAC Name1-ethylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCCS(=O)(=O)n1ccc2c(B3OC(C)(C)C(C)(C)O3)cc(F)cc21
InChIInChI=1S/C16H21BFNO4S/c1-6-24(20,21)19-8-7-12-13(9-11(18)10-14(12)19)17-22-15(2,3)16(4,5)23-17/h7-10H,6H2,1-5H3
InChIKeyJUZCZYTYEDZNFQ-UHFFFAOYSA-N
XLogP2.28
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)indole?
The IUPAC name of 1-ethylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (CID 150746601) is 1-ethylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.
What is the SMILES notation for 1-ethylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The canonical SMILES for 1-ethylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is CCS(=O)(=O)n1ccc2c(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)indole?
The InChIKey is JUZCZYTYEDZNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BFNO4S/c1-6-24(20,21)19-8-7-12-13(9-11(18)10-14(12)19)17-22-15(2,3)16(4,5)23-17/h7-10H,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)indole?
1-ethylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole has a molecular weight of 353.22 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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)indole is sourced from PubChem (CID 150746601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).