1-bromo-3-(3-fluoropropylsulfonyl)benzene

C9H10BrFO2S — CID 84715101

IUPAC1-bromo-3-(3-fluoropropylsulfonyl)benzene
SMILESO=S(=O)(CCCF)c1cccc(Br)c1
InChIInChI=1S/C9H10BrFO2S/c10-8-3-1-4-9(7-8)14(12,13)6-2-5-11/h1,3-4,7H,2,5-6H2
InChIKeyPPHYBNLSCXZMAT-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.58
Rot. Bonds4

About 1-bromo-3-(3-fluoropropylsulfonyl)benzene

1-bromo-3-(3-fluoropropylsulfonyl)benzene (PubChem CID 84715101) has the molecular formula C9H10BrFO2S and a molecular weight of 281.15 g/mol. Its IUPAC name is 1-bromo-3-(3-fluoropropylsulfonyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(3-fluoropropylsulfonyl)benzene
PubChem CID84715101
Molecular FormulaC9H10BrFO2S
Molecular Weight281.15 g/mol
Exact Mass279.96
IUPAC Name1-bromo-3-(3-fluoropropylsulfonyl)benzene
SMILESO=S(=O)(CCCF)c1cccc(Br)c1
InChIInChI=1S/C9H10BrFO2S/c10-8-3-1-4-9(7-8)14(12,13)6-2-5-11/h1,3-4,7H,2,5-6H2
InChIKeyPPHYBNLSCXZMAT-UHFFFAOYSA-N
XLogP2.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-bromophenyl)sulfonyl-N,N-dimethylpropan-1-amine
CID 58531760
[3-(3-fluoropropylsulfonyl)phenyl]methanamine
CID 84694590
1-bromo-3-[4-(3-bromophenyl)sulfanylbutylsulfanyl]benzene;1-bromo-3-[4-(3-bromophenyl)sulfonylbutylsulfonyl]benzene
CID 162134490
1-bromo-3-(2-phenylethylsulfonyl)benzene
CID 67134245
4-[3-(3-bromophenyl)sulfonylpropoxy]aniline
CID 62805519
4-(3-bromophenyl)sulfonyl-2,2-dimethylbutan-1-amine
CID 65256667
2-[4-[4-(3-bromophenyl)sulfonylbutyl]phenyl]acetic acid
CID 14442101
[4-[2-(3-bromophenyl)sulfonylethoxy]phenyl]methanamine
CID 64698467
N-[2-(3-bromophenyl)sulfonylethyl]-2-methylpropan-2-amine
CID 64675828
[2-[2-(3-bromophenyl)sulfonylethoxy]phenyl]methanamine
CID 64699066
[4-(3-fluoropropylsulfonyl)phenyl]methanamine
CID 84694587
2-[2-(3-bromophenyl)sulfonylethyl]-1,3-dioxane
CID 66473772

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3-fluoropropylsulfonyl)benzene?
The IUPAC name of 1-bromo-3-(3-fluoropropylsulfonyl)benzene (CID 84715101) is 1-bromo-3-(3-fluoropropylsulfonyl)benzene.
What is the SMILES notation for 1-bromo-3-(3-fluoropropylsulfonyl)benzene?
The canonical SMILES for 1-bromo-3-(3-fluoropropylsulfonyl)benzene is O=S(=O)(CCCF)c1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-(3-fluoropropylsulfonyl)benzene?
The InChIKey is PPHYBNLSCXZMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrFO2S/c10-8-3-1-4-9(7-8)14(12,13)6-2-5-11/h1,3-4,7H,2,5-6H2.
What are the key properties of 1-bromo-3-(3-fluoropropylsulfonyl)benzene?
1-bromo-3-(3-fluoropropylsulfonyl)benzene has a molecular weight of 281.15 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3-fluoropropylsulfonyl)benzene is sourced from PubChem (CID 84715101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).