2-[(2S)-2-(methylsulfonyloxymethyl)pyrrolidin-1-yl]ethyl methanesulfonate

C9H19NO6S2 — CID 102373998

IUPAC2-[(2S)-2-(methylsulfonyloxymethyl)pyrrolidin-1-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN1CCC[C@H]1COS(C)(=O)=O
InChIInChI=1S/C9H19NO6S2/c1-17(11,12)15-7-6-10-5-3-4-9(10)8-16-18(2,13)14/h9H,3-8H2,1-2H3/t9-/m0/s1
InChIKeyIZJMHFZJEGYTMI-VIFPVBQESA-N
MW301.39 g/mol
LogP-0.60
Rot. Bonds7

About 2-[(2S)-2-(methylsulfonyloxymethyl)pyrrolidin-1-yl]ethyl methanesulfonate

2-[(2S)-2-(methylsulfonyloxymethyl)pyrrolidin-1-yl]ethyl methanesulfonate (PubChem CID 102373998) has the molecular formula C9H19NO6S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-[(2S)-2-(methylsulfonyloxymethyl)pyrrolidin-1-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[(2S)-2-(methylsulfonyloxymethyl)pyrrolidin-1-yl]ethyl methanesulfonate
PubChem CID102373998
Molecular FormulaC9H19NO6S2
Molecular Weight301.39 g/mol
Exact Mass301.07
IUPAC Name2-[(2S)-2-(methylsulfonyloxymethyl)pyrrolidin-1-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN1CCC[C@H]1COS(C)(=O)=O
InChIInChI=1S/C9H19NO6S2/c1-17(11,12)15-7-6-10-5-3-4-9(10)8-16-18(2,13)14/h9H,3-8H2,1-2H3/t9-/m0/s1
InChIKeyIZJMHFZJEGYTMI-VIFPVBQESA-N
XLogP-0.60
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(methylsulfonyloxymethyl)pyrrolidin-1-yl]ethyl methanesulfonate?
The IUPAC name of 2-[(2S)-2-(methylsulfonyloxymethyl)pyrrolidin-1-yl]ethyl methanesulfonate (CID 102373998) is 2-[(2S)-2-(methylsulfonyloxymethyl)pyrrolidin-1-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[(2S)-2-(methylsulfonyloxymethyl)pyrrolidin-1-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[(2S)-2-(methylsulfonyloxymethyl)pyrrolidin-1-yl]ethyl methanesulfonate is CS(=O)(=O)OCCN1CCC[C@H]1COS(C)(=O)=O.
What is the InChIKey of 2-[(2S)-2-(methylsulfonyloxymethyl)pyrrolidin-1-yl]ethyl methanesulfonate?
The InChIKey is IZJMHFZJEGYTMI-VIFPVBQESA-N. The full InChI is InChI=1S/C9H19NO6S2/c1-17(11,12)15-7-6-10-5-3-4-9(10)8-16-18(2,13)14/h9H,3-8H2,1-2H3/t9-/m0/s1.
What are the key properties of 2-[(2S)-2-(methylsulfonyloxymethyl)pyrrolidin-1-yl]ethyl methanesulfonate?
2-[(2S)-2-(methylsulfonyloxymethyl)pyrrolidin-1-yl]ethyl methanesulfonate has a molecular weight of 301.39 g/mol, XLogP of -0.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(methylsulfonyloxymethyl)pyrrolidin-1-yl]ethyl methanesulfonate is sourced from PubChem (CID 102373998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).