4-(chloromethyl)-4-(3-ethylsulfonylpropyl)oxane

C11H21ClO3S — CID 66035549

IUPAC4-(chloromethyl)-4-(3-ethylsulfonylpropyl)oxane
SMILESCCS(=O)(=O)CCCC1(CCl)CCOCC1
InChIInChI=1S/C11H21ClO3S/c1-2-16(13,14)9-3-4-11(10-12)5-7-15-8-6-11/h2-10H2,1H3
InChIKeyVRWURUVZFWZSBH-UHFFFAOYSA-N
MW268.81 g/mol
LogP2.24
Rot. Bonds6

About 4-(chloromethyl)-4-(3-ethylsulfonylpropyl)oxane

4-(chloromethyl)-4-(3-ethylsulfonylpropyl)oxane (PubChem CID 66035549) has the molecular formula C11H21ClO3S and a molecular weight of 268.81 g/mol. Its IUPAC name is 4-(chloromethyl)-4-(3-ethylsulfonylpropyl)oxane.

Molecular Properties

Compound Name4-(chloromethyl)-4-(3-ethylsulfonylpropyl)oxane
PubChem CID66035549
Molecular FormulaC11H21ClO3S
Molecular Weight268.81 g/mol
Exact Mass268.09
IUPAC Name4-(chloromethyl)-4-(3-ethylsulfonylpropyl)oxane
SMILESCCS(=O)(=O)CCCC1(CCl)CCOCC1
InChIInChI=1S/C11H21ClO3S/c1-2-16(13,14)9-3-4-11(10-12)5-7-15-8-6-11/h2-10H2,1H3
InChIKeyVRWURUVZFWZSBH-UHFFFAOYSA-N
XLogP2.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.81
LogP ≤ 52.24
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 4-(chloromethyl)-4-(3-ethylsulfonylpropyl)oxane?
The IUPAC name of 4-(chloromethyl)-4-(3-ethylsulfonylpropyl)oxane (CID 66035549) is 4-(chloromethyl)-4-(3-ethylsulfonylpropyl)oxane.
What is the SMILES notation for 4-(chloromethyl)-4-(3-ethylsulfonylpropyl)oxane?
The canonical SMILES for 4-(chloromethyl)-4-(3-ethylsulfonylpropyl)oxane is CCS(=O)(=O)CCCC1(CCl)CCOCC1.
What is the InChIKey of 4-(chloromethyl)-4-(3-ethylsulfonylpropyl)oxane?
The InChIKey is VRWURUVZFWZSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClO3S/c1-2-16(13,14)9-3-4-11(10-12)5-7-15-8-6-11/h2-10H2,1H3.
What are the key properties of 4-(chloromethyl)-4-(3-ethylsulfonylpropyl)oxane?
4-(chloromethyl)-4-(3-ethylsulfonylpropyl)oxane has a molecular weight of 268.81 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-4-(3-ethylsulfonylpropyl)oxane is sourced from PubChem (CID 66035549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).