1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-3-methoxybenzene

C13H17BrO3S — CID 65009639

IUPAC1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-3-methoxybenzene
SMILESCOc1cccc(S(=O)(=O)CC2(CBr)CCC2)c1
InChIInChI=1S/C13H17BrO3S/c1-17-11-4-2-5-12(8-11)18(15,16)10-13(9-14)6-3-7-13/h2,4-5,8H,3,6-7,9-10H2,1H3
InChIKeyJFNMJQFKNKIYON-UHFFFAOYSA-N
MW333.25 g/mol
LogP3.03
Rot. Bonds5

About 1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-3-methoxybenzene

1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-3-methoxybenzene (PubChem CID 65009639) has the molecular formula C13H17BrO3S and a molecular weight of 333.25 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-3-methoxybenzene.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-3-methoxybenzene
PubChem CID65009639
Molecular FormulaC13H17BrO3S
Molecular Weight333.25 g/mol
Exact Mass332.01
IUPAC Name1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-3-methoxybenzene
SMILESCOc1cccc(S(=O)(=O)CC2(CBr)CCC2)c1
InChIInChI=1S/C13H17BrO3S/c1-17-11-4-2-5-12(8-11)18(15,16)10-13(9-14)6-3-7-13/h2,4-5,8H,3,6-7,9-10H2,1H3
InChIKeyJFNMJQFKNKIYON-UHFFFAOYSA-N
XLogP3.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-3-methoxybenzene?
The IUPAC name of 1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-3-methoxybenzene (CID 65009639) is 1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-3-methoxybenzene.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-3-methoxybenzene?
The canonical SMILES for 1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-3-methoxybenzene is COc1cccc(S(=O)(=O)CC2(CBr)CCC2)c1.
What is the InChIKey of 1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-3-methoxybenzene?
The InChIKey is JFNMJQFKNKIYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3S/c1-17-11-4-2-5-12(8-11)18(15,16)10-13(9-14)6-3-7-13/h2,4-5,8H,3,6-7,9-10H2,1H3.
What are the key properties of 1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-3-methoxybenzene?
1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-3-methoxybenzene has a molecular weight of 333.25 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-3-methoxybenzene is sourced from PubChem (CID 65009639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).