3-(chloromethyl)-1-(oxan-4-ylsulfonyl)pyrrolidine

C10H18ClNO3S — CID 63400625

IUPAC3-(chloromethyl)-1-(oxan-4-ylsulfonyl)pyrrolidine
SMILESO=S(=O)(C1CCOCC1)N1CCC(CCl)C1
InChIInChI=1S/C10H18ClNO3S/c11-7-9-1-4-12(8-9)16(13,14)10-2-5-15-6-3-10/h9-10H,1-8H2
InChIKeyHFCZOOMFVBTFOA-UHFFFAOYSA-N
MW267.78 g/mol
LogP1.06
Rot. Bonds3

About 3-(chloromethyl)-1-(oxan-4-ylsulfonyl)pyrrolidine

3-(chloromethyl)-1-(oxan-4-ylsulfonyl)pyrrolidine (PubChem CID 63400625) has the molecular formula C10H18ClNO3S and a molecular weight of 267.78 g/mol. Its IUPAC name is 3-(chloromethyl)-1-(oxan-4-ylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name3-(chloromethyl)-1-(oxan-4-ylsulfonyl)pyrrolidine
PubChem CID63400625
Molecular FormulaC10H18ClNO3S
Molecular Weight267.78 g/mol
Exact Mass267.07
IUPAC Name3-(chloromethyl)-1-(oxan-4-ylsulfonyl)pyrrolidine
SMILESO=S(=O)(C1CCOCC1)N1CCC(CCl)C1
InChIInChI=1S/C10H18ClNO3S/c11-7-9-1-4-12(8-9)16(13,14)10-2-5-15-6-3-10/h9-10H,1-8H2
InChIKeyHFCZOOMFVBTFOA-UHFFFAOYSA-N
XLogP1.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.78
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Chloroethyl)-1-(oxolan-2-ylmethylsulfonyl)piperidine
CID 55185756
4-(Chloromethyl)-1-(oxan-4-ylsulfonyl)piperidine
CID 55187841
3-(Chloromethyl)-1-(oxan-4-ylsulfonyl)piperidine
CID 55188212
3-chloro-N-ethyl-N-(oxolan-3-ylmethyl)propane-1-sulfonamide
CID 60959201
4-Chloro-1-(oxolan-2-ylmethylsulfonyl)piperidine
CID 63396670
3-Chloro-1-(oxan-4-ylsulfonyl)pyrrolidine
CID 63397048
3-(Chloromethyl)-1-(oxolan-2-ylmethylsulfonyl)piperidine
CID 63397064
3-(Chloromethyl)-1-(2-ethoxyethylsulfonyl)piperidine
CID 63397108
3-Chloro-1-(oxolan-2-ylmethylsulfonyl)piperidine
CID 63397384
2-(Chloromethyl)-1-(oxan-4-ylsulfonyl)pyrrolidine
CID 63397416
3-(Chloromethyl)-1-(3-methoxypropylsulfonyl)pyrrolidine
CID 63400713
2-(3-Chloropropyl)-1-(oxan-4-ylsulfonyl)pyrrolidine
CID 63400766

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1-(oxan-4-ylsulfonyl)pyrrolidine?
The IUPAC name of 3-(chloromethyl)-1-(oxan-4-ylsulfonyl)pyrrolidine (CID 63400625) is 3-(chloromethyl)-1-(oxan-4-ylsulfonyl)pyrrolidine.
What is the SMILES notation for 3-(chloromethyl)-1-(oxan-4-ylsulfonyl)pyrrolidine?
The canonical SMILES for 3-(chloromethyl)-1-(oxan-4-ylsulfonyl)pyrrolidine is O=S(=O)(C1CCOCC1)N1CCC(CCl)C1.
What is the InChIKey of 3-(chloromethyl)-1-(oxan-4-ylsulfonyl)pyrrolidine?
The InChIKey is HFCZOOMFVBTFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO3S/c11-7-9-1-4-12(8-9)16(13,14)10-2-5-15-6-3-10/h9-10H,1-8H2.
What are the key properties of 3-(chloromethyl)-1-(oxan-4-ylsulfonyl)pyrrolidine?
3-(chloromethyl)-1-(oxan-4-ylsulfonyl)pyrrolidine has a molecular weight of 267.78 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-(oxan-4-ylsulfonyl)pyrrolidine is sourced from PubChem (CID 63400625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).