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

C9H16ClNO3S — CID 63397048

IUPAC3-chloro-1-(oxan-4-ylsulfonyl)pyrrolidine
SMILESO=S(=O)(C1CCOCC1)N1CCC(Cl)C1
InChIInChI=1S/C9H16ClNO3S/c10-8-1-4-11(7-8)15(12,13)9-2-5-14-6-3-9/h8-9H,1-7H2
InChIKeyDOVTWFNKPRPFLF-UHFFFAOYSA-N
MW253.75 g/mol
LogP0.81
Rot. Bonds2

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

3-chloro-1-(oxan-4-ylsulfonyl)pyrrolidine (PubChem CID 63397048) has the molecular formula C9H16ClNO3S and a molecular weight of 253.75 g/mol. Its IUPAC name is 3-chloro-1-(oxan-4-ylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name3-chloro-1-(oxan-4-ylsulfonyl)pyrrolidine
PubChem CID63397048
Molecular FormulaC9H16ClNO3S
Molecular Weight253.75 g/mol
Exact Mass253.05
IUPAC Name3-chloro-1-(oxan-4-ylsulfonyl)pyrrolidine
SMILESO=S(=O)(C1CCOCC1)N1CCC(Cl)C1
InChIInChI=1S/C9H16ClNO3S/c10-8-1-4-11(7-8)15(12,13)9-2-5-14-6-3-9/h8-9H,1-7H2
InChIKeyDOVTWFNKPRPFLF-UHFFFAOYSA-N
XLogP0.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.75
LogP ≤ 50.81
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

2-(Chloromethyl)-1-(oxolan-2-ylmethylsulfonyl)piperidine
CID 55186126
N-(2-chloroethyl)-N-pentan-3-yloxane-4-sulfonamide
CID 55186705
N-butyl-N-(2-chloroethyl)-1-(oxolan-2-yl)methanesulfonamide
CID 55187073
1-((tetrahydro-2H-pyran-4-yl)sulfonyl)pyrrolidine
CID 63081716
N-(2-chloroethyl)-N-methyloxane-4-sulfonamide
CID 63396388
4-Chloro-1-(oxan-4-ylsulfonyl)piperidine
CID 63396412
N-butyl-N-(2-chloroethyl)oxane-4-sulfonamide
CID 63396506
4-Chloro-1-(oxolan-2-ylmethylsulfonyl)piperidine
CID 63396670
N-(3-chloropropyl)-N-propan-2-yloxane-4-sulfonamide
CID 63396761
N-(2-chloroethyl)-N-cyclopentyloxane-4-sulfonamide
CID 63396940
3-Chloro-1-(oxan-4-ylsulfonyl)piperidine
CID 63397100
N-(2-chloroethyl)-N-propyloxane-4-sulfonamide
CID 63397205

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(oxan-4-ylsulfonyl)pyrrolidine?
The IUPAC name of 3-chloro-1-(oxan-4-ylsulfonyl)pyrrolidine (CID 63397048) is 3-chloro-1-(oxan-4-ylsulfonyl)pyrrolidine.
What is the SMILES notation for 3-chloro-1-(oxan-4-ylsulfonyl)pyrrolidine?
The canonical SMILES for 3-chloro-1-(oxan-4-ylsulfonyl)pyrrolidine is O=S(=O)(C1CCOCC1)N1CCC(Cl)C1.
What is the InChIKey of 3-chloro-1-(oxan-4-ylsulfonyl)pyrrolidine?
The InChIKey is DOVTWFNKPRPFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO3S/c10-8-1-4-11(7-8)15(12,13)9-2-5-14-6-3-9/h8-9H,1-7H2.
What are the key properties of 3-chloro-1-(oxan-4-ylsulfonyl)pyrrolidine?
3-chloro-1-(oxan-4-ylsulfonyl)pyrrolidine has a molecular weight of 253.75 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(oxan-4-ylsulfonyl)pyrrolidine is sourced from PubChem (CID 63397048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).