1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-4-methylsulfonylbenzene

C13H17BrO4S2 — CID 65009324

IUPAC1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)CC2(CBr)CCC2)cc1
InChIInChI=1S/C13H17BrO4S2/c1-19(15,16)11-3-5-12(6-4-11)20(17,18)10-13(9-14)7-2-8-13/h3-6H,2,7-10H2,1H3
InChIKeyHNWCBDNWUJMUBI-UHFFFAOYSA-N
MW381.31 g/mol
LogP2.43
Rot. Bonds5

About 1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-4-methylsulfonylbenzene

1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-4-methylsulfonylbenzene (PubChem CID 65009324) has the molecular formula C13H17BrO4S2 and a molecular weight of 381.31 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-4-methylsulfonylbenzene
PubChem CID65009324
Molecular FormulaC13H17BrO4S2
Molecular Weight381.31 g/mol
Exact Mass379.98
IUPAC Name1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-4-methylsulfonylbenzene
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)CC2(CBr)CCC2)cc1
InChIInChI=1S/C13H17BrO4S2/c1-19(15,16)11-3-5-12(6-4-11)20(17,18)10-13(9-14)7-2-8-13/h3-6H,2,7-10H2,1H3
InChIKeyHNWCBDNWUJMUBI-UHFFFAOYSA-N
XLogP2.43
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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]-4-methylsulfonylbenzene?
The IUPAC name of 1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-4-methylsulfonylbenzene (CID 65009324) is 1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-4-methylsulfonylbenzene.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-4-methylsulfonylbenzene?
The canonical SMILES for 1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-4-methylsulfonylbenzene is CS(=O)(=O)c1ccc(S(=O)(=O)CC2(CBr)CCC2)cc1.
What is the InChIKey of 1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-4-methylsulfonylbenzene?
The InChIKey is HNWCBDNWUJMUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO4S2/c1-19(15,16)11-3-5-12(6-4-11)20(17,18)10-13(9-14)7-2-8-13/h3-6H,2,7-10H2,1H3.
What are the key properties of 1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-4-methylsulfonylbenzene?
1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-4-methylsulfonylbenzene has a molecular weight of 381.31 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclobutyl]methylsulfonyl]-4-methylsulfonylbenzene is sourced from PubChem (CID 65009324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).