[(3S,4S)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate;hydrobromide

C6H14BrNO6S2 — CID 13329889

IUPAC[(3S,4S)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate;hydrobromide
SMILESBr.CS(=O)(=O)O[C@H]1CNC[C@@H]1OS(C)(=O)=O
InChIInChI=1S/C6H13NO6S2.BrH/c1-14(8,9)12-5-3-7-4-6(5)13-15(2,10)11;/h5-7H,3-4H2,1-2H3;1H/t5-,6-;/m0./s1
InChIKeyHZQVNEYABDXGCJ-GEMLJDPKSA-N
MW340.22 g/mol
LogP-1.14
Rot. Bonds4

About [(3S,4S)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate;hydrobromide

[(3S,4S)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate;hydrobromide (PubChem CID 13329889) has the molecular formula C6H14BrNO6S2 and a molecular weight of 340.22 g/mol. Its IUPAC name is [(3S,4S)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate;hydrobromide.

Molecular Properties

Compound Name[(3S,4S)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate;hydrobromide
PubChem CID13329889
Molecular FormulaC6H14BrNO6S2
Molecular Weight340.22 g/mol
Exact Mass338.94
IUPAC Name[(3S,4S)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate;hydrobromide
SMILESBr.CS(=O)(=O)O[C@H]1CNC[C@@H]1OS(C)(=O)=O
InChIInChI=1S/C6H13NO6S2.BrH/c1-14(8,9)12-5-3-7-4-6(5)13-15(2,10)11;/h5-7H,3-4H2,1-2H3;1H/t5-,6-;/m0./s1
InChIKeyHZQVNEYABDXGCJ-GEMLJDPKSA-N
XLogP-1.14
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
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 [(3S,4S)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate;hydrobromide?
The IUPAC name of [(3S,4S)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate;hydrobromide (CID 13329889) is [(3S,4S)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate;hydrobromide.
What is the SMILES notation for [(3S,4S)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate;hydrobromide?
The canonical SMILES for [(3S,4S)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate;hydrobromide is Br.CS(=O)(=O)O[C@H]1CNC[C@@H]1OS(C)(=O)=O.
What is the InChIKey of [(3S,4S)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate;hydrobromide?
The InChIKey is HZQVNEYABDXGCJ-GEMLJDPKSA-N. The full InChI is InChI=1S/C6H13NO6S2.BrH/c1-14(8,9)12-5-3-7-4-6(5)13-15(2,10)11;/h5-7H,3-4H2,1-2H3;1H/t5-,6-;/m0./s1.
What are the key properties of [(3S,4S)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate;hydrobromide?
[(3S,4S)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate;hydrobromide has a molecular weight of 340.22 g/mol, XLogP of -1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate;hydrobromide is sourced from PubChem (CID 13329889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).