3-bromo-4-fluorobenzenesulfonyl chloride;1-(3-bromo-4-fluorophenyl)sulfonyl-2,3-dihydroindole

C20H14Br2ClF2NO4S2 — CID 158330118

IUPAC3-bromo-4-fluorobenzenesulfonyl chloride;1-(3-bromo-4-fluorophenyl)sulfonyl-2,3-dihydroindole
SMILESO=S(=O)(Cl)c1ccc(F)c(Br)c1.O=S(=O)(c1ccc(F)c(Br)c1)N1CCc2ccccc21
InChIInChI=1S/C14H11BrFNO2S.C6H3BrClFO2S/c15-12-9-11(5-6-13(12)16)20(18,19)17-8-7-10-3-1-2-4-14(10)17;7-5-3-4(12(8,10)11)1-2-6(5)9/h1-6,9H,7-8H2;1-3H
InChIKeyGPXAMQWLWACAEU-UHFFFAOYSA-N
MW629.73 g/mol
LogP5.86
Rot. Bonds3

About 3-bromo-4-fluorobenzenesulfonyl chloride;1-(3-bromo-4-fluorophenyl)sulfonyl-2,3-dihydroindole

3-bromo-4-fluorobenzenesulfonyl chloride;1-(3-bromo-4-fluorophenyl)sulfonyl-2,3-dihydroindole (PubChem CID 158330118) has the molecular formula C20H14Br2ClF2NO4S2 and a molecular weight of 629.73 g/mol. Its IUPAC name is 3-bromo-4-fluorobenzenesulfonyl chloride;1-(3-bromo-4-fluorophenyl)sulfonyl-2,3-dihydroindole.

Molecular Properties

Compound Name3-bromo-4-fluorobenzenesulfonyl chloride;1-(3-bromo-4-fluorophenyl)sulfonyl-2,3-dihydroindole
PubChem CID158330118
Molecular FormulaC20H14Br2ClF2NO4S2
Molecular Weight629.73 g/mol
Exact Mass626.84
IUPAC Name3-bromo-4-fluorobenzenesulfonyl chloride;1-(3-bromo-4-fluorophenyl)sulfonyl-2,3-dihydroindole
SMILESO=S(=O)(Cl)c1ccc(F)c(Br)c1.O=S(=O)(c1ccc(F)c(Br)c1)N1CCc2ccccc21
InChIInChI=1S/C14H11BrFNO2S.C6H3BrClFO2S/c15-12-9-11(5-6-13(12)16)20(18,19)17-8-7-10-3-1-2-4-14(10)17;7-5-3-4(12(8,10)11)1-2-6(5)9/h1-6,9H,7-8H2;1-3H
InChIKeyGPXAMQWLWACAEU-UHFFFAOYSA-N
XLogP5.86
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.73
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2,3-dihydroindole
CID 4806110
1-[(2-chloro-4-pyridinyl)sulfonyl]-2,3-dihydroindole
CID 54895623
2-bromo-5-(2,3-dihydroindol-1-ylsulfonyl)-4-fluoroaniline
CID 116529391
1-(3-fluoro-4-propan-2-yloxyphenyl)sulfonyl-2,3-dihydroindole
CID 110758239
N-(4-bromo-2-fluorophenyl)-5-(2,3-dihydroindol-1-ylsulfonyl)-2-fluorobenzamide
CID 4056630
3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 7062520
1-(3-methylphenyl)sulfonyl-2,3-dihydroindole
CID 5010201
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-fluoroaniline
CID 82845024
1-(3-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole
CID 6462869
1-(3-chloro-4-methoxyphenyl)sulfonyl-2,3-dihydroindole
CID 974280
1-[4-[4-(2,3-dihydroindol-1-ylsulfonyl)phenoxy]phenyl]sulfonyl-2,3-dihydroindole
CID 91670097
1-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonyl-2,3-dihydroindole
CID 43811959

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluorobenzenesulfonyl chloride;1-(3-bromo-4-fluorophenyl)sulfonyl-2,3-dihydroindole?
The IUPAC name of 3-bromo-4-fluorobenzenesulfonyl chloride;1-(3-bromo-4-fluorophenyl)sulfonyl-2,3-dihydroindole (CID 158330118) is 3-bromo-4-fluorobenzenesulfonyl chloride;1-(3-bromo-4-fluorophenyl)sulfonyl-2,3-dihydroindole.
What is the SMILES notation for 3-bromo-4-fluorobenzenesulfonyl chloride;1-(3-bromo-4-fluorophenyl)sulfonyl-2,3-dihydroindole?
The canonical SMILES for 3-bromo-4-fluorobenzenesulfonyl chloride;1-(3-bromo-4-fluorophenyl)sulfonyl-2,3-dihydroindole is O=S(=O)(Cl)c1ccc(F)c(Br)c1.O=S(=O)(c1ccc(F)c(Br)c1)N1CCc2ccccc21.
What is the InChIKey of 3-bromo-4-fluorobenzenesulfonyl chloride;1-(3-bromo-4-fluorophenyl)sulfonyl-2,3-dihydroindole?
The InChIKey is GPXAMQWLWACAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO2S.C6H3BrClFO2S/c15-12-9-11(5-6-13(12)16)20(18,19)17-8-7-10-3-1-2-4-14(10)17;7-5-3-4(12(8,10)11)1-2-6(5)9/h1-6,9H,7-8H2;1-3H.
What are the key properties of 3-bromo-4-fluorobenzenesulfonyl chloride;1-(3-bromo-4-fluorophenyl)sulfonyl-2,3-dihydroindole?
3-bromo-4-fluorobenzenesulfonyl chloride;1-(3-bromo-4-fluorophenyl)sulfonyl-2,3-dihydroindole has a molecular weight of 629.73 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluorobenzenesulfonyl chloride;1-(3-bromo-4-fluorophenyl)sulfonyl-2,3-dihydroindole is sourced from PubChem (CID 158330118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).