1-bromo-2-chloro-5-fluoro-4-propan-2-ylsulfonylbenzene

C9H9BrClFO2S — CID 118359588

IUPAC1-bromo-2-chloro-5-fluoro-4-propan-2-ylsulfonylbenzene
SMILESCC(C)S(=O)(=O)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C9H9BrClFO2S/c1-5(2)15(13,14)9-4-7(11)6(10)3-8(9)12/h3-5H,1-2H3
InChIKeyWSLPGBHUDLOAHA-UHFFFAOYSA-N
MW315.59 g/mol
LogP3.42
Rot. Bonds2

About 1-bromo-2-chloro-5-fluoro-4-propan-2-ylsulfonylbenzene

1-bromo-2-chloro-5-fluoro-4-propan-2-ylsulfonylbenzene (PubChem CID 118359588) has the molecular formula C9H9BrClFO2S and a molecular weight of 315.59 g/mol. Its IUPAC name is 1-bromo-2-chloro-5-fluoro-4-propan-2-ylsulfonylbenzene.

Molecular Properties

Compound Name1-bromo-2-chloro-5-fluoro-4-propan-2-ylsulfonylbenzene
PubChem CID118359588
Molecular FormulaC9H9BrClFO2S
Molecular Weight315.59 g/mol
Exact Mass313.92
IUPAC Name1-bromo-2-chloro-5-fluoro-4-propan-2-ylsulfonylbenzene
SMILESCC(C)S(=O)(=O)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C9H9BrClFO2S/c1-5(2)15(13,14)9-4-7(11)6(10)3-8(9)12/h3-5H,1-2H3
InChIKeyWSLPGBHUDLOAHA-UHFFFAOYSA-N
XLogP3.42
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.59
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-chloro-2-fluorobenzenesulfonyl chloride
CID 50998068
N-(1-aminopropan-2-yl)-4-bromo-5-chloro-2-fluoro-N-methylbenzenesulfonamide
CID 120710582
5-bromo-4-chloro-2-fluorobenzenesulfonyl chloride
CID 56604734
N-(3-aminobutyl)-4-bromo-5-chloro-2-fluorobenzenesulfonamide;hydrochloride
CID 120708578
1-bromo-2-chloro-4,5-difluorobenzene
CID 2773255
2,4-dichloro-1-propan-2-ylsulfonylbenzene
CID 22953661
1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine
CID 120762879
3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 103077166
1-(4-bromo-5-chloro-2-fluorophenyl)-2-chloropropan-1-one
CID 105398210
4-bromo-5-chloro-2-fluoro-N-[(4-methylpiperidin-4-yl)methyl]benzenesulfonamide;hydrochloride
CID 120720356
4-bromo-2,5-dichlorobenzenesulfonic acid
CID 169337234
(2R)-2-[(5-bromo-4-chloro-2-fluorophenyl)sulfonyl-methylamino]-3-methyl-N-phenylbutanamide
CID 171450688

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-chloro-5-fluoro-4-propan-2-ylsulfonylbenzene?
The IUPAC name of 1-bromo-2-chloro-5-fluoro-4-propan-2-ylsulfonylbenzene (CID 118359588) is 1-bromo-2-chloro-5-fluoro-4-propan-2-ylsulfonylbenzene.
What is the SMILES notation for 1-bromo-2-chloro-5-fluoro-4-propan-2-ylsulfonylbenzene?
The canonical SMILES for 1-bromo-2-chloro-5-fluoro-4-propan-2-ylsulfonylbenzene is CC(C)S(=O)(=O)c1cc(Cl)c(Br)cc1F.
What is the InChIKey of 1-bromo-2-chloro-5-fluoro-4-propan-2-ylsulfonylbenzene?
The InChIKey is WSLPGBHUDLOAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClFO2S/c1-5(2)15(13,14)9-4-7(11)6(10)3-8(9)12/h3-5H,1-2H3.
What are the key properties of 1-bromo-2-chloro-5-fluoro-4-propan-2-ylsulfonylbenzene?
1-bromo-2-chloro-5-fluoro-4-propan-2-ylsulfonylbenzene has a molecular weight of 315.59 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-chloro-5-fluoro-4-propan-2-ylsulfonylbenzene is sourced from PubChem (CID 118359588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).