3-(3-chloropropylsulfonyl)-2-methyloxolane

C8H15ClO3S — CID 107746967

IUPAC3-(3-chloropropylsulfonyl)-2-methyloxolane
SMILESCC1OCCC1S(=O)(=O)CCCCl
InChIInChI=1S/C8H15ClO3S/c1-7-8(3-5-12-7)13(10,11)6-2-4-9/h7-8H,2-6H2,1H3
InChIKeyDUEQMLGHHKGFFH-UHFFFAOYSA-N
MW226.72 g/mol
LogP1.21
Rot. Bonds4

About 3-(3-chloropropylsulfonyl)-2-methyloxolane

3-(3-chloropropylsulfonyl)-2-methyloxolane (PubChem CID 107746967) has the molecular formula C8H15ClO3S and a molecular weight of 226.72 g/mol. Its IUPAC name is 3-(3-chloropropylsulfonyl)-2-methyloxolane.

Molecular Properties

Compound Name3-(3-chloropropylsulfonyl)-2-methyloxolane
PubChem CID107746967
Molecular FormulaC8H15ClO3S
Molecular Weight226.72 g/mol
Exact Mass226.04
IUPAC Name3-(3-chloropropylsulfonyl)-2-methyloxolane
SMILESCC1OCCC1S(=O)(=O)CCCCl
InChIInChI=1S/C8H15ClO3S/c1-7-8(3-5-12-7)13(10,11)6-2-4-9/h7-8H,2-6H2,1H3
InChIKeyDUEQMLGHHKGFFH-UHFFFAOYSA-N
XLogP1.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.72
LogP ≤ 51.21
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 3-(3-chloropropylsulfonyl)-2-methyloxolane?
The IUPAC name of 3-(3-chloropropylsulfonyl)-2-methyloxolane (CID 107746967) is 3-(3-chloropropylsulfonyl)-2-methyloxolane.
What is the SMILES notation for 3-(3-chloropropylsulfonyl)-2-methyloxolane?
The canonical SMILES for 3-(3-chloropropylsulfonyl)-2-methyloxolane is CC1OCCC1S(=O)(=O)CCCCl.
What is the InChIKey of 3-(3-chloropropylsulfonyl)-2-methyloxolane?
The InChIKey is DUEQMLGHHKGFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO3S/c1-7-8(3-5-12-7)13(10,11)6-2-4-9/h7-8H,2-6H2,1H3.
What are the key properties of 3-(3-chloropropylsulfonyl)-2-methyloxolane?
3-(3-chloropropylsulfonyl)-2-methyloxolane has a molecular weight of 226.72 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropylsulfonyl)-2-methyloxolane is sourced from PubChem (CID 107746967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).