[1-(bromomethyl)cyclopropyl]methylsulfonylmethylbenzene

C12H15BrO2S — CID 65009780

IUPAC[1-(bromomethyl)cyclopropyl]methylsulfonylmethylbenzene
SMILESO=S(=O)(Cc1ccccc1)CC1(CBr)CC1
InChIInChI=1S/C12H15BrO2S/c13-9-12(6-7-12)10-16(14,15)8-11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKeySGXUKAKRHJPDSH-UHFFFAOYSA-N
MW303.22 g/mol
LogP2.78
Rot. Bonds5

About [1-(bromomethyl)cyclopropyl]methylsulfonylmethylbenzene

[1-(bromomethyl)cyclopropyl]methylsulfonylmethylbenzene (PubChem CID 65009780) has the molecular formula C12H15BrO2S and a molecular weight of 303.22 g/mol. Its IUPAC name is [1-(bromomethyl)cyclopropyl]methylsulfonylmethylbenzene.

Molecular Properties

Compound Name[1-(bromomethyl)cyclopropyl]methylsulfonylmethylbenzene
PubChem CID65009780
Molecular FormulaC12H15BrO2S
Molecular Weight303.22 g/mol
Exact Mass302.00
IUPAC Name[1-(bromomethyl)cyclopropyl]methylsulfonylmethylbenzene
SMILESO=S(=O)(Cc1ccccc1)CC1(CBr)CC1
InChIInChI=1S/C12H15BrO2S/c13-9-12(6-7-12)10-16(14,15)8-11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKeySGXUKAKRHJPDSH-UHFFFAOYSA-N
XLogP2.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(bromomethyl)cyclopropyl]methylsulfonylmethylbenzene?
The IUPAC name of [1-(bromomethyl)cyclopropyl]methylsulfonylmethylbenzene (CID 65009780) is [1-(bromomethyl)cyclopropyl]methylsulfonylmethylbenzene.
What is the SMILES notation for [1-(bromomethyl)cyclopropyl]methylsulfonylmethylbenzene?
The canonical SMILES for [1-(bromomethyl)cyclopropyl]methylsulfonylmethylbenzene is O=S(=O)(Cc1ccccc1)CC1(CBr)CC1.
What is the InChIKey of [1-(bromomethyl)cyclopropyl]methylsulfonylmethylbenzene?
The InChIKey is SGXUKAKRHJPDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2S/c13-9-12(6-7-12)10-16(14,15)8-11-4-2-1-3-5-11/h1-5H,6-10H2.
What are the key properties of [1-(bromomethyl)cyclopropyl]methylsulfonylmethylbenzene?
[1-(bromomethyl)cyclopropyl]methylsulfonylmethylbenzene has a molecular weight of 303.22 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(bromomethyl)cyclopropyl]methylsulfonylmethylbenzene is sourced from PubChem (CID 65009780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).