4-bromo-6,7-dichloro-3-iodo-1-(4-methylphenyl)sulfonylindole

C15H9BrCl2INO2S — CID 170426987

IUPAC4-bromo-6,7-dichloro-3-iodo-1-(4-methylphenyl)sulfonylindole
SMILESCc1ccc(S(=O)(=O)n2cc(I)c3c(Br)cc(Cl)c(Cl)c32)cc1
InChIInChI=1S/C15H9BrCl2INO2S/c1-8-2-4-9(5-3-8)23(21,22)20-7-12(19)13-10(16)6-11(17)14(18)15(13)20/h2-7H,1H3
InChIKeyBBVPXUMVRSSDGJ-UHFFFAOYSA-N
MW545.02 g/mol
LogP5.86
Rot. Bonds2

About 4-bromo-6,7-dichloro-3-iodo-1-(4-methylphenyl)sulfonylindole

4-bromo-6,7-dichloro-3-iodo-1-(4-methylphenyl)sulfonylindole (PubChem CID 170426987) has the molecular formula C15H9BrCl2INO2S and a molecular weight of 545.02 g/mol. Its IUPAC name is 4-bromo-6,7-dichloro-3-iodo-1-(4-methylphenyl)sulfonylindole.

Molecular Properties

Compound Name4-bromo-6,7-dichloro-3-iodo-1-(4-methylphenyl)sulfonylindole
PubChem CID170426987
Molecular FormulaC15H9BrCl2INO2S
Molecular Weight545.02 g/mol
Exact Mass542.80
IUPAC Name4-bromo-6,7-dichloro-3-iodo-1-(4-methylphenyl)sulfonylindole
SMILESCc1ccc(S(=O)(=O)n2cc(I)c3c(Br)cc(Cl)c(Cl)c32)cc1
InChIInChI=1S/C15H9BrCl2INO2S/c1-8-2-4-9(5-3-8)23(21,22)20-7-12(19)13-10(16)6-11(17)14(18)15(13)20/h2-7H,1H3
InChIKeyBBVPXUMVRSSDGJ-UHFFFAOYSA-N
XLogP5.86
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.02
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6,7-dichloro-3-iodo-1-(4-methylphenyl)sulfonylindole?
The IUPAC name of 4-bromo-6,7-dichloro-3-iodo-1-(4-methylphenyl)sulfonylindole (CID 170426987) is 4-bromo-6,7-dichloro-3-iodo-1-(4-methylphenyl)sulfonylindole.
What is the SMILES notation for 4-bromo-6,7-dichloro-3-iodo-1-(4-methylphenyl)sulfonylindole?
The canonical SMILES for 4-bromo-6,7-dichloro-3-iodo-1-(4-methylphenyl)sulfonylindole is Cc1ccc(S(=O)(=O)n2cc(I)c3c(Br)cc(Cl)c(Cl)c32)cc1.
What is the InChIKey of 4-bromo-6,7-dichloro-3-iodo-1-(4-methylphenyl)sulfonylindole?
The InChIKey is BBVPXUMVRSSDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrCl2INO2S/c1-8-2-4-9(5-3-8)23(21,22)20-7-12(19)13-10(16)6-11(17)14(18)15(13)20/h2-7H,1H3.
What are the key properties of 4-bromo-6,7-dichloro-3-iodo-1-(4-methylphenyl)sulfonylindole?
4-bromo-6,7-dichloro-3-iodo-1-(4-methylphenyl)sulfonylindole has a molecular weight of 545.02 g/mol, XLogP of 5.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6,7-dichloro-3-iodo-1-(4-methylphenyl)sulfonylindole is sourced from PubChem (CID 170426987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).