3-(chloromethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine

C9H18ClNO3S — CID 63400713

IUPAC3-(chloromethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine
SMILESCOCCCS(=O)(=O)N1CCC(CCl)C1
InChIInChI=1S/C9H18ClNO3S/c1-14-5-2-6-15(12,13)11-4-3-9(7-10)8-11/h9H,2-8H2,1H3
InChIKeyDJBKWYMPCPEMNK-UHFFFAOYSA-N
MW255.77 g/mol
LogP0.91
Rot. Bonds6

About 3-(chloromethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine

3-(chloromethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine (PubChem CID 63400713) has the molecular formula C9H18ClNO3S and a molecular weight of 255.77 g/mol. Its IUPAC name is 3-(chloromethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name3-(chloromethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine
PubChem CID63400713
Molecular FormulaC9H18ClNO3S
Molecular Weight255.77 g/mol
Exact Mass255.07
IUPAC Name3-(chloromethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine
SMILESCOCCCS(=O)(=O)N1CCC(CCl)C1
InChIInChI=1S/C9H18ClNO3S/c1-14-5-2-6-15(12,13)11-4-3-9(7-10)8-11/h9H,2-8H2,1H3
InChIKeyDJBKWYMPCPEMNK-UHFFFAOYSA-N
XLogP0.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine?
The IUPAC name of 3-(chloromethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine (CID 63400713) is 3-(chloromethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine.
What is the SMILES notation for 3-(chloromethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine?
The canonical SMILES for 3-(chloromethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine is COCCCS(=O)(=O)N1CCC(CCl)C1.
What is the InChIKey of 3-(chloromethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine?
The InChIKey is DJBKWYMPCPEMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO3S/c1-14-5-2-6-15(12,13)11-4-3-9(7-10)8-11/h9H,2-8H2,1H3.
What are the key properties of 3-(chloromethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine?
3-(chloromethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine has a molecular weight of 255.77 g/mol, XLogP of 0.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine is sourced from PubChem (CID 63400713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).