3-(5-butoxy-2-methylsulfonylphenyl)oxetane

C14H20O4S — CID 170120989

IUPAC3-(5-butoxy-2-methylsulfonylphenyl)oxetane
SMILESCCCCOc1ccc(S(C)(=O)=O)c(C2COC2)c1
InChIInChI=1S/C14H20O4S/c1-3-4-7-18-12-5-6-14(19(2,15)16)13(8-12)11-9-17-10-11/h5-6,8,11H,3-4,7,9-10H2,1-2H3
InChIKeyYPTLJQJPSZQPBY-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.38
Rot. Bonds6

About 3-(5-butoxy-2-methylsulfonylphenyl)oxetane

3-(5-butoxy-2-methylsulfonylphenyl)oxetane (PubChem CID 170120989) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-(5-butoxy-2-methylsulfonylphenyl)oxetane.

Molecular Properties

Compound Name3-(5-butoxy-2-methylsulfonylphenyl)oxetane
PubChem CID170120989
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name3-(5-butoxy-2-methylsulfonylphenyl)oxetane
SMILESCCCCOc1ccc(S(C)(=O)=O)c(C2COC2)c1
InChIInChI=1S/C14H20O4S/c1-3-4-7-18-12-5-6-14(19(2,15)16)13(8-12)11-9-17-10-11/h5-6,8,11H,3-4,7,9-10H2,1-2H3
InChIKeyYPTLJQJPSZQPBY-UHFFFAOYSA-N
XLogP2.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-butoxy-2-methylsulfonylphenyl)oxetane?
The IUPAC name of 3-(5-butoxy-2-methylsulfonylphenyl)oxetane (CID 170120989) is 3-(5-butoxy-2-methylsulfonylphenyl)oxetane.
What is the SMILES notation for 3-(5-butoxy-2-methylsulfonylphenyl)oxetane?
The canonical SMILES for 3-(5-butoxy-2-methylsulfonylphenyl)oxetane is CCCCOc1ccc(S(C)(=O)=O)c(C2COC2)c1.
What is the InChIKey of 3-(5-butoxy-2-methylsulfonylphenyl)oxetane?
The InChIKey is YPTLJQJPSZQPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-3-4-7-18-12-5-6-14(19(2,15)16)13(8-12)11-9-17-10-11/h5-6,8,11H,3-4,7,9-10H2,1-2H3.
What are the key properties of 3-(5-butoxy-2-methylsulfonylphenyl)oxetane?
3-(5-butoxy-2-methylsulfonylphenyl)oxetane has a molecular weight of 284.38 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-butoxy-2-methylsulfonylphenyl)oxetane is sourced from PubChem (CID 170120989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).