1-(bromomethyl)-4-ethylsulfonylbenzene

C9H11BrO2S — CID 67218835

IUPAC1-(bromomethyl)-4-ethylsulfonylbenzene
SMILESCCS(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C9H11BrO2S/c1-2-13(11,12)9-5-3-8(7-10)4-6-9/h3-6H,2,7H2,1H3
InChIKeyPCDCAUSAEZLPSV-UHFFFAOYSA-N
MW263.16 g/mol
LogP2.38
Rot. Bonds3

About 1-(bromomethyl)-4-ethylsulfonylbenzene

1-(bromomethyl)-4-ethylsulfonylbenzene (PubChem CID 67218835) has the molecular formula C9H11BrO2S and a molecular weight of 263.16 g/mol. Its IUPAC name is 1-(bromomethyl)-4-ethylsulfonylbenzene.

Molecular Properties

Compound Name1-(bromomethyl)-4-ethylsulfonylbenzene
PubChem CID67218835
Molecular FormulaC9H11BrO2S
Molecular Weight263.16 g/mol
Exact Mass261.97
IUPAC Name1-(bromomethyl)-4-ethylsulfonylbenzene
SMILESCCS(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C9H11BrO2S/c1-2-13(11,12)9-5-3-8(7-10)4-6-9/h3-6H,2,7H2,1H3
InChIKeyPCDCAUSAEZLPSV-UHFFFAOYSA-N
XLogP2.38
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 52.38
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

Diiodomethyl p-tolyl sulfone
CID 62738
(2E)-3-(4-methylbenzenesulfonyl)prop-2-enenitrile
CID 5353431
Benzene, ((phenylmethyl)sulfonyl)-,
CID 76561
Benzene, 1-methyl-4-(phenylsulfonyl)-
CID 69497
Benzene, 1,1'-sulfonylbis(4-methyl-
CID 69030
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
1-Tert-butyl-4-(ethenesulfonyl)benzene
CID 879322
p-Tolyl methyl sulfone
CID 18521
Tosylacetonitrile
CID 79776

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-ethylsulfonylbenzene?
The IUPAC name of 1-(bromomethyl)-4-ethylsulfonylbenzene (CID 67218835) is 1-(bromomethyl)-4-ethylsulfonylbenzene.
What is the SMILES notation for 1-(bromomethyl)-4-ethylsulfonylbenzene?
The canonical SMILES for 1-(bromomethyl)-4-ethylsulfonylbenzene is CCS(=O)(=O)c1ccc(CBr)cc1.
What is the InChIKey of 1-(bromomethyl)-4-ethylsulfonylbenzene?
The InChIKey is PCDCAUSAEZLPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2S/c1-2-13(11,12)9-5-3-8(7-10)4-6-9/h3-6H,2,7H2,1H3.
What are the key properties of 1-(bromomethyl)-4-ethylsulfonylbenzene?
1-(bromomethyl)-4-ethylsulfonylbenzene has a molecular weight of 263.16 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-ethylsulfonylbenzene is sourced from PubChem (CID 67218835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).