4-(2-bromoethyl)-2-fluoro-1-methylsulfonylbenzene

C9H10BrFO2S — CID 174530184

IUPAC4-(2-bromoethyl)-2-fluoro-1-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(CCBr)cc1F
InChIInChI=1S/C9H10BrFO2S/c1-14(12,13)9-3-2-7(4-5-10)6-8(9)11/h2-3,6H,4-5H2,1H3
InChIKeyCCVPAMKPIHQIOI-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.17
Rot. Bonds3

About 4-(2-bromoethyl)-2-fluoro-1-methylsulfonylbenzene

4-(2-bromoethyl)-2-fluoro-1-methylsulfonylbenzene (PubChem CID 174530184) has the molecular formula C9H10BrFO2S and a molecular weight of 281.15 g/mol. Its IUPAC name is 4-(2-bromoethyl)-2-fluoro-1-methylsulfonylbenzene.

Molecular Properties

Compound Name4-(2-bromoethyl)-2-fluoro-1-methylsulfonylbenzene
PubChem CID174530184
Molecular FormulaC9H10BrFO2S
Molecular Weight281.15 g/mol
Exact Mass279.96
IUPAC Name4-(2-bromoethyl)-2-fluoro-1-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(CCBr)cc1F
InChIInChI=1S/C9H10BrFO2S/c1-14(12,13)9-3-2-7(4-5-10)6-8(9)11/h2-3,6H,4-5H2,1H3
InChIKeyCCVPAMKPIHQIOI-UHFFFAOYSA-N
XLogP2.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluoro-4-methylsulfonylphenyl)ethanamine
CID 84785221
3-(3-fluoro-4-methylsulfonylphenyl)propanoic acid
CID 84803162
2-(3-fluoro-4-methylsulfonylphenyl)acetonitrile
CID 84782700
2,4-difluoro-1-methylsulfonylbenzene
CID 2758336
(3-fluoro-4-methylsulfonylphenyl)methyl acetate
CID 151545058
2,4-difluoro-1-methylsulfonylbenzene;titanium
CID 174383433
3-fluoro-4-methylsulfonylbenzaldehyde
CID 21251732
2-[(3-fluoro-4-methylsulfonylphenyl)methyl]isoindole-1,3-dione
CID 86711602
N-[4-(2-bromoethyl)phenyl]-2,4-difluorobenzenesulfonamide
CID 114296387
4-(2-bromoethyl)-2-fluoro-1-propylbenzene
CID 19988249
3-fluoro-4-methylsulfonylbenzenesulfonyl fluoride
CID 165459599
4-(2-bromoethyl)-2-chlorobenzenesulfonyl chloride
CID 174540305

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-2-fluoro-1-methylsulfonylbenzene?
The IUPAC name of 4-(2-bromoethyl)-2-fluoro-1-methylsulfonylbenzene (CID 174530184) is 4-(2-bromoethyl)-2-fluoro-1-methylsulfonylbenzene.
What is the SMILES notation for 4-(2-bromoethyl)-2-fluoro-1-methylsulfonylbenzene?
The canonical SMILES for 4-(2-bromoethyl)-2-fluoro-1-methylsulfonylbenzene is CS(=O)(=O)c1ccc(CCBr)cc1F.
What is the InChIKey of 4-(2-bromoethyl)-2-fluoro-1-methylsulfonylbenzene?
The InChIKey is CCVPAMKPIHQIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrFO2S/c1-14(12,13)9-3-2-7(4-5-10)6-8(9)11/h2-3,6H,4-5H2,1H3.
What are the key properties of 4-(2-bromoethyl)-2-fluoro-1-methylsulfonylbenzene?
4-(2-bromoethyl)-2-fluoro-1-methylsulfonylbenzene has a molecular weight of 281.15 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-2-fluoro-1-methylsulfonylbenzene is sourced from PubChem (CID 174530184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).