1-(1-bromoethyl)-4-cyclopropylsulfonylbenzene

C11H13BrO2S — CID 166150417

IUPAC1-(1-bromoethyl)-4-cyclopropylsulfonylbenzene
SMILESCC(Br)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C11H13BrO2S/c1-8(12)9-2-4-10(5-3-9)15(13,14)11-6-7-11/h2-5,8,11H,6-7H2,1H3
InChIKeyQWGCFDGXAPITMK-UHFFFAOYSA-N
MW289.19 g/mol
LogP3.08
Rot. Bonds3

About 1-(1-bromoethyl)-4-cyclopropylsulfonylbenzene

1-(1-bromoethyl)-4-cyclopropylsulfonylbenzene (PubChem CID 166150417) has the molecular formula C11H13BrO2S and a molecular weight of 289.19 g/mol. Its IUPAC name is 1-(1-bromoethyl)-4-cyclopropylsulfonylbenzene.

Molecular Properties

Compound Name1-(1-bromoethyl)-4-cyclopropylsulfonylbenzene
PubChem CID166150417
Molecular FormulaC11H13BrO2S
Molecular Weight289.19 g/mol
Exact Mass287.98
IUPAC Name1-(1-bromoethyl)-4-cyclopropylsulfonylbenzene
SMILESCC(Br)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C11H13BrO2S/c1-8(12)9-2-4-10(5-3-9)15(13,14)11-6-7-11/h2-5,8,11H,6-7H2,1H3
InChIKeyQWGCFDGXAPITMK-UHFFFAOYSA-N
XLogP3.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 53.08
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

Sulfone, allyl p-tolyl
CID 96276
1-(Ethylsulfonyl)-4-methylbenzene
CID 97651
3-Bromo-1lambda6-benzothiophene-1,1-dione
CID 97582
P-Tolyl vinyl sulfone
CID 79665
p-Tolyl methyl sulfone
CID 18521
Bromomethyl P-tolyl sulfone
CID 232635
2-Methyl-2-propenyl p-tolyl sulphone
CID 140043
1-Ethenyl-4-methanesulfonylbenzene
CID 23191629
1-Methyl-4-[(1-vinyl-3-butenyl)sulfonyl]benzene
CID 5006204
4-(Methylsulfonyl)benzyl Bromide
CID 2733581
1-(Bromomethyl)-4-difluoromethanesulfonylbenzene
CID 16227062
4-(1-Bromoethyl)benzene-1-sulfonyl fluoride
CID 303938

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromoethyl)-4-cyclopropylsulfonylbenzene?
The IUPAC name of 1-(1-bromoethyl)-4-cyclopropylsulfonylbenzene (CID 166150417) is 1-(1-bromoethyl)-4-cyclopropylsulfonylbenzene.
What is the SMILES notation for 1-(1-bromoethyl)-4-cyclopropylsulfonylbenzene?
The canonical SMILES for 1-(1-bromoethyl)-4-cyclopropylsulfonylbenzene is CC(Br)c1ccc(S(=O)(=O)C2CC2)cc1.
What is the InChIKey of 1-(1-bromoethyl)-4-cyclopropylsulfonylbenzene?
The InChIKey is QWGCFDGXAPITMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2S/c1-8(12)9-2-4-10(5-3-9)15(13,14)11-6-7-11/h2-5,8,11H,6-7H2,1H3.
What are the key properties of 1-(1-bromoethyl)-4-cyclopropylsulfonylbenzene?
1-(1-bromoethyl)-4-cyclopropylsulfonylbenzene has a molecular weight of 289.19 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromoethyl)-4-cyclopropylsulfonylbenzene is sourced from PubChem (CID 166150417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).