(2S)-1-(chloromethylsulfonyl)-2-(methoxymethyl)pyrrolidine

C7H14ClNO3S — CID 13494959

IUPAC(2S)-1-(chloromethylsulfonyl)-2-(methoxymethyl)pyrrolidine
SMILESCOC[C@@H]1CCCN1S(=O)(=O)CCl
InChIInChI=1S/C7H14ClNO3S/c1-12-5-7-3-2-4-9(7)13(10,11)6-8/h7H,2-6H2,1H3/t7-/m0/s1
InChIKeyFEHBDAJZYVHROB-ZETCQYMHSA-N
MW227.71 g/mol
LogP0.62
Rot. Bonds4

About (2S)-1-(chloromethylsulfonyl)-2-(methoxymethyl)pyrrolidine

(2S)-1-(chloromethylsulfonyl)-2-(methoxymethyl)pyrrolidine (PubChem CID 13494959) has the molecular formula C7H14ClNO3S and a molecular weight of 227.71 g/mol. Its IUPAC name is (2S)-1-(chloromethylsulfonyl)-2-(methoxymethyl)pyrrolidine.

Molecular Properties

Compound Name(2S)-1-(chloromethylsulfonyl)-2-(methoxymethyl)pyrrolidine
PubChem CID13494959
Molecular FormulaC7H14ClNO3S
Molecular Weight227.71 g/mol
Exact Mass227.04
IUPAC Name(2S)-1-(chloromethylsulfonyl)-2-(methoxymethyl)pyrrolidine
SMILESCOC[C@@H]1CCCN1S(=O)(=O)CCl
InChIInChI=1S/C7H14ClNO3S/c1-12-5-7-3-2-4-9(7)13(10,11)6-8/h7H,2-6H2,1H3/t7-/m0/s1
InChIKeyFEHBDAJZYVHROB-ZETCQYMHSA-N
XLogP0.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.71
LogP ≤ 50.62
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 (2S)-1-(chloromethylsulfonyl)-2-(methoxymethyl)pyrrolidine?
The IUPAC name of (2S)-1-(chloromethylsulfonyl)-2-(methoxymethyl)pyrrolidine (CID 13494959) is (2S)-1-(chloromethylsulfonyl)-2-(methoxymethyl)pyrrolidine.
What is the SMILES notation for (2S)-1-(chloromethylsulfonyl)-2-(methoxymethyl)pyrrolidine?
The canonical SMILES for (2S)-1-(chloromethylsulfonyl)-2-(methoxymethyl)pyrrolidine is COC[C@@H]1CCCN1S(=O)(=O)CCl.
What is the InChIKey of (2S)-1-(chloromethylsulfonyl)-2-(methoxymethyl)pyrrolidine?
The InChIKey is FEHBDAJZYVHROB-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H14ClNO3S/c1-12-5-7-3-2-4-9(7)13(10,11)6-8/h7H,2-6H2,1H3/t7-/m0/s1.
What are the key properties of (2S)-1-(chloromethylsulfonyl)-2-(methoxymethyl)pyrrolidine?
(2S)-1-(chloromethylsulfonyl)-2-(methoxymethyl)pyrrolidine has a molecular weight of 227.71 g/mol, XLogP of 0.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(chloromethylsulfonyl)-2-(methoxymethyl)pyrrolidine is sourced from PubChem (CID 13494959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).