1-(bromomethyl)-2-(4-fluorophenyl)sulfonylbenzene

C13H10BrFO2S — CID 68626123

IUPAC1-(bromomethyl)-2-(4-fluorophenyl)sulfonylbenzene
SMILESO=S(=O)(c1ccc(F)cc1)c1ccccc1CBr
InChIInChI=1S/C13H10BrFO2S/c14-9-10-3-1-2-4-13(10)18(16,17)12-7-5-11(15)6-8-12/h1-8H,9H2
InChIKeyYJFDADJFWCMQKJ-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.55
Rot. Bonds3

About 1-(bromomethyl)-2-(4-fluorophenyl)sulfonylbenzene

1-(bromomethyl)-2-(4-fluorophenyl)sulfonylbenzene (PubChem CID 68626123) has the molecular formula C13H10BrFO2S and a molecular weight of 329.19 g/mol. Its IUPAC name is 1-(bromomethyl)-2-(4-fluorophenyl)sulfonylbenzene.

Molecular Properties

Compound Name1-(bromomethyl)-2-(4-fluorophenyl)sulfonylbenzene
PubChem CID68626123
Molecular FormulaC13H10BrFO2S
Molecular Weight329.19 g/mol
Exact Mass327.96
IUPAC Name1-(bromomethyl)-2-(4-fluorophenyl)sulfonylbenzene
SMILESO=S(=O)(c1ccc(F)cc1)c1ccccc1CBr
InChIInChI=1S/C13H10BrFO2S/c14-9-10-3-1-2-4-13(10)18(16,17)12-7-5-11(15)6-8-12/h1-8H,9H2
InChIKeyYJFDADJFWCMQKJ-UHFFFAOYSA-N
XLogP3.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.55
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-[2-[4-(4-fluorophenyl)phenyl]sulfonylphenyl]acetic acid
CID 71602248
3,3-difluoro-1-[[2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylphenyl]methyl]pyrrolidine
CID 68535890
2-(bromomethyl)benzenesulfonyl chloride
CID 13364626
2,4-difluoro-1-[2-[4-(2-fluorophenyl)sulfonylphenyl]ethyl]benzene
CID 21099422
1-(bromomethyl)-4-fluoro-2-methylsulfonylbenzene
CID 58836824
4-(benzenesulfonyl)-1,2-bis(bromomethyl)benzene
CID 130298857
2-(bromomethyl)-5-fluorobenzenesulfonamide
CID 21069830
1-fluoro-2-[(4-fluorophenyl)sulfonylmethyl]benzene
CID 60777072
2-[2-(4-fluorophenyl)sulfonylanilino]-N,N-dimethylacetamide
CID 20851233
1-[2-[4-(benzenesulfonyl)phenyl]propan-2-yl]-4-fluorobenzene
CID 54306016
1,2-bis(benzenesulfonyl)benzene
CID 19980733
2-bromo-4-(4-fluorophenyl)sulfonylquinoline
CID 174969709

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-(4-fluorophenyl)sulfonylbenzene?
The IUPAC name of 1-(bromomethyl)-2-(4-fluorophenyl)sulfonylbenzene (CID 68626123) is 1-(bromomethyl)-2-(4-fluorophenyl)sulfonylbenzene.
What is the SMILES notation for 1-(bromomethyl)-2-(4-fluorophenyl)sulfonylbenzene?
The canonical SMILES for 1-(bromomethyl)-2-(4-fluorophenyl)sulfonylbenzene is O=S(=O)(c1ccc(F)cc1)c1ccccc1CBr.
What is the InChIKey of 1-(bromomethyl)-2-(4-fluorophenyl)sulfonylbenzene?
The InChIKey is YJFDADJFWCMQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFO2S/c14-9-10-3-1-2-4-13(10)18(16,17)12-7-5-11(15)6-8-12/h1-8H,9H2.
What are the key properties of 1-(bromomethyl)-2-(4-fluorophenyl)sulfonylbenzene?
1-(bromomethyl)-2-(4-fluorophenyl)sulfonylbenzene has a molecular weight of 329.19 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-(4-fluorophenyl)sulfonylbenzene is sourced from PubChem (CID 68626123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).