1-(3-chloro-2,2-diethylcyclobutyl)oxy-4-methylsulfonylbenzene

C15H21ClO3S — CID 66345158

IUPAC1-(3-chloro-2,2-diethylcyclobutyl)oxy-4-methylsulfonylbenzene
SMILESCCC1(CC)C(Cl)CC1Oc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H21ClO3S/c1-4-15(5-2)13(16)10-14(15)19-11-6-8-12(9-7-11)20(3,17)18/h6-9,13-14H,4-5,10H2,1-3H3
InChIKeyQLBIAVZMYLYBPL-UHFFFAOYSA-N
MW316.85 g/mol
LogP3.65
Rot. Bonds5

About 1-(3-chloro-2,2-diethylcyclobutyl)oxy-4-methylsulfonylbenzene

1-(3-chloro-2,2-diethylcyclobutyl)oxy-4-methylsulfonylbenzene (PubChem CID 66345158) has the molecular formula C15H21ClO3S and a molecular weight of 316.85 g/mol. Its IUPAC name is 1-(3-chloro-2,2-diethylcyclobutyl)oxy-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-(3-chloro-2,2-diethylcyclobutyl)oxy-4-methylsulfonylbenzene
PubChem CID66345158
Molecular FormulaC15H21ClO3S
Molecular Weight316.85 g/mol
Exact Mass316.09
IUPAC Name1-(3-chloro-2,2-diethylcyclobutyl)oxy-4-methylsulfonylbenzene
SMILESCCC1(CC)C(Cl)CC1Oc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H21ClO3S/c1-4-15(5-2)13(16)10-14(15)19-11-6-8-12(9-7-11)20(3,17)18/h6-9,13-14H,4-5,10H2,1-3H3
InChIKeyQLBIAVZMYLYBPL-UHFFFAOYSA-N
XLogP3.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 53.65
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-(3-chloro-2,2-diethylcyclobutyl)oxy-4-methylsulfonylbenzene?
The IUPAC name of 1-(3-chloro-2,2-diethylcyclobutyl)oxy-4-methylsulfonylbenzene (CID 66345158) is 1-(3-chloro-2,2-diethylcyclobutyl)oxy-4-methylsulfonylbenzene.
What is the SMILES notation for 1-(3-chloro-2,2-diethylcyclobutyl)oxy-4-methylsulfonylbenzene?
The canonical SMILES for 1-(3-chloro-2,2-diethylcyclobutyl)oxy-4-methylsulfonylbenzene is CCC1(CC)C(Cl)CC1Oc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-(3-chloro-2,2-diethylcyclobutyl)oxy-4-methylsulfonylbenzene?
The InChIKey is QLBIAVZMYLYBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO3S/c1-4-15(5-2)13(16)10-14(15)19-11-6-8-12(9-7-11)20(3,17)18/h6-9,13-14H,4-5,10H2,1-3H3.
What are the key properties of 1-(3-chloro-2,2-diethylcyclobutyl)oxy-4-methylsulfonylbenzene?
1-(3-chloro-2,2-diethylcyclobutyl)oxy-4-methylsulfonylbenzene has a molecular weight of 316.85 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2,2-diethylcyclobutyl)oxy-4-methylsulfonylbenzene is sourced from PubChem (CID 66345158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).