1-(benzenesulfonyl)-4-bromo-6,7-dichloroindole

C14H8BrCl2NO2S — CID 170426849

IUPAC1-(benzenesulfonyl)-4-bromo-6,7-dichloroindole
SMILESO=S(=O)(c1ccccc1)n1ccc2c(Br)cc(Cl)c(Cl)c21
InChIInChI=1S/C14H8BrCl2NO2S/c15-11-8-12(16)13(17)14-10(11)6-7-18(14)21(19,20)9-4-2-1-3-5-9/h1-8H
InChIKeyFJGUASPESUCQJY-UHFFFAOYSA-N
MW405.10 g/mol
LogP4.95
Rot. Bonds2

About 1-(benzenesulfonyl)-4-bromo-6,7-dichloroindole

1-(benzenesulfonyl)-4-bromo-6,7-dichloroindole (PubChem CID 170426849) has the molecular formula C14H8BrCl2NO2S and a molecular weight of 405.10 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-bromo-6,7-dichloroindole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-bromo-6,7-dichloroindole
PubChem CID170426849
Molecular FormulaC14H8BrCl2NO2S
Molecular Weight405.10 g/mol
Exact Mass402.88
IUPAC Name1-(benzenesulfonyl)-4-bromo-6,7-dichloroindole
SMILESO=S(=O)(c1ccccc1)n1ccc2c(Br)cc(Cl)c(Cl)c21
InChIInChI=1S/C14H8BrCl2NO2S/c15-11-8-12(16)13(17)14-10(11)6-7-18(14)21(19,20)9-4-2-1-3-5-9/h1-8H
InChIKeyFJGUASPESUCQJY-UHFFFAOYSA-N
XLogP4.95
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.10
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-bromo-6,7-dichloroindole?
The IUPAC name of 1-(benzenesulfonyl)-4-bromo-6,7-dichloroindole (CID 170426849) is 1-(benzenesulfonyl)-4-bromo-6,7-dichloroindole.
What is the SMILES notation for 1-(benzenesulfonyl)-4-bromo-6,7-dichloroindole?
The canonical SMILES for 1-(benzenesulfonyl)-4-bromo-6,7-dichloroindole is O=S(=O)(c1ccccc1)n1ccc2c(Br)cc(Cl)c(Cl)c21.
What is the InChIKey of 1-(benzenesulfonyl)-4-bromo-6,7-dichloroindole?
The InChIKey is FJGUASPESUCQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrCl2NO2S/c15-11-8-12(16)13(17)14-10(11)6-7-18(14)21(19,20)9-4-2-1-3-5-9/h1-8H.
What are the key properties of 1-(benzenesulfonyl)-4-bromo-6,7-dichloroindole?
1-(benzenesulfonyl)-4-bromo-6,7-dichloroindole has a molecular weight of 405.10 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-bromo-6,7-dichloroindole is sourced from PubChem (CID 170426849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).