1-[2-(bromomethyl)butylsulfonyl]-4-fluorobenzene

C11H14BrFO2S — CID 65000282

IUPAC1-[2-(bromomethyl)butylsulfonyl]-4-fluorobenzene
SMILESCCC(CBr)CS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C11H14BrFO2S/c1-2-9(7-12)8-16(14,15)11-5-3-10(13)4-6-11/h3-6,9H,2,7-8H2,1H3
InChIKeyZQNIRMHOBBCJAR-UHFFFAOYSA-N
MW309.20 g/mol
LogP3.02
Rot. Bonds5

About 1-[2-(bromomethyl)butylsulfonyl]-4-fluorobenzene

1-[2-(bromomethyl)butylsulfonyl]-4-fluorobenzene (PubChem CID 65000282) has the molecular formula C11H14BrFO2S and a molecular weight of 309.20 g/mol. Its IUPAC name is 1-[2-(bromomethyl)butylsulfonyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)butylsulfonyl]-4-fluorobenzene
PubChem CID65000282
Molecular FormulaC11H14BrFO2S
Molecular Weight309.20 g/mol
Exact Mass307.99
IUPAC Name1-[2-(bromomethyl)butylsulfonyl]-4-fluorobenzene
SMILESCCC(CBr)CS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C11H14BrFO2S/c1-2-9(7-12)8-16(14,15)11-5-3-10(13)4-6-11/h3-6,9H,2,7-8H2,1H3
InChIKeyZQNIRMHOBBCJAR-UHFFFAOYSA-N
XLogP3.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(bromomethyl)butylsulfonyl]-4-fluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(bromomethyl)butylsulfonyl]-4-methoxybenzene
CID 65000790
1-bromo-4-[2-(bromomethyl)pentylsulfonyl]benzene
CID 65014193
(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoic acid
CID 28753239
N-ethyl-1-(4-fluorophenyl)sulfonylpentan-2-amine
CID 64639026
1-ethoxy-3-(4-fluorophenyl)sulfonylpropan-2-ol
CID 64717111
2-[2-(bromomethyl)butylsulfonyl]-1,4-dichlorobenzene
CID 65000665
2-[4-(2-ethylbutylsulfonyl)phenyl]acetic acid
CID 82926769
N-(3-bromo-2-methylpropyl)-4-fluorobenzenesulfonamide
CID 114298088
1-(4-bromophenyl)sulfonylbutan-2-ol
CID 106584994
4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]sulfonylmethyl]heptane-2,6-dione
CID 70924329
1-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylethanol
CID 72829286
1-(4-fluorophenyl)sulfonyl-3-methoxy-3-methylbutan-2-ol
CID 114228870

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)butylsulfonyl]-4-fluorobenzene?
The IUPAC name of 1-[2-(bromomethyl)butylsulfonyl]-4-fluorobenzene (CID 65000282) is 1-[2-(bromomethyl)butylsulfonyl]-4-fluorobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)butylsulfonyl]-4-fluorobenzene?
The canonical SMILES for 1-[2-(bromomethyl)butylsulfonyl]-4-fluorobenzene is CCC(CBr)CS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[2-(bromomethyl)butylsulfonyl]-4-fluorobenzene?
The InChIKey is ZQNIRMHOBBCJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFO2S/c1-2-9(7-12)8-16(14,15)11-5-3-10(13)4-6-11/h3-6,9H,2,7-8H2,1H3.
What are the key properties of 1-[2-(bromomethyl)butylsulfonyl]-4-fluorobenzene?
1-[2-(bromomethyl)butylsulfonyl]-4-fluorobenzene has a molecular weight of 309.20 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)butylsulfonyl]-4-fluorobenzene is sourced from PubChem (CID 65000282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).