4-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

C21H23BFNO4S — CID 58505924

IUPAC4-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3c(F)cccc32)cc1
InChIInChI=1S/C21H23BFNO4S/c1-14-9-11-15(12-10-14)29(25,26)24-13-16(19-17(23)7-6-8-18(19)24)22-27-20(2,3)21(4,5)28-22/h6-13H,1-5H3
InChIKeyXWXPUBPDUIPALK-UHFFFAOYSA-N
MW415.30 g/mol
LogP3.63
Rot. Bonds3

About 4-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

4-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (PubChem CID 58505924) has the molecular formula C21H23BFNO4S and a molecular weight of 415.30 g/mol. Its IUPAC name is 4-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

Molecular Properties

Compound Name4-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
PubChem CID58505924
Molecular FormulaC21H23BFNO4S
Molecular Weight415.30 g/mol
Exact Mass415.14
IUPAC Name4-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3c(F)cccc32)cc1
InChIInChI=1S/C21H23BFNO4S/c1-14-9-11-15(12-10-14)29(25,26)24-13-16(19-17(23)7-6-8-18(19)24)22-27-20(2,3)21(4,5)28-22/h6-13H,1-5H3
InChIKeyXWXPUBPDUIPALK-UHFFFAOYSA-N
XLogP3.63
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 53.63
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 4-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The IUPAC name of 4-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (CID 58505924) is 4-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.
What is the SMILES notation for 4-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The canonical SMILES for 4-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3c(F)cccc32)cc1.
What is the InChIKey of 4-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The InChIKey is XWXPUBPDUIPALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BFNO4S/c1-14-9-11-15(12-10-14)29(25,26)24-13-16(19-17(23)7-6-8-18(19)24)22-27-20(2,3)21(4,5)28-22/h6-13H,1-5H3.
What are the key properties of 4-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
4-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole has a molecular weight of 415.30 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is sourced from PubChem (CID 58505924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).