[azetidin-3-yl(propylsulfonyl)methyl] methanesulfonate

C8H17NO5S2 — CID 87479293

IUPAC[azetidin-3-yl(propylsulfonyl)methyl] methanesulfonate
SMILESCCCS(=O)(=O)C(OS(C)(=O)=O)C1CNC1
InChIInChI=1S/C8H17NO5S2/c1-3-4-16(12,13)8(7-5-9-6-7)14-15(2,10)11/h7-9H,3-6H2,1-2H3
InChIKeyLERPNEVMKUSCIJ-UHFFFAOYSA-N
MW271.36 g/mol
LogP-0.67
Rot. Bonds6

About [azetidin-3-yl(propylsulfonyl)methyl] methanesulfonate

[azetidin-3-yl(propylsulfonyl)methyl] methanesulfonate (PubChem CID 87479293) has the molecular formula C8H17NO5S2 and a molecular weight of 271.36 g/mol. Its IUPAC name is [azetidin-3-yl(propylsulfonyl)methyl] methanesulfonate.

Molecular Properties

Compound Name[azetidin-3-yl(propylsulfonyl)methyl] methanesulfonate
PubChem CID87479293
Molecular FormulaC8H17NO5S2
Molecular Weight271.36 g/mol
Exact Mass271.05
IUPAC Name[azetidin-3-yl(propylsulfonyl)methyl] methanesulfonate
SMILESCCCS(=O)(=O)C(OS(C)(=O)=O)C1CNC1
InChIInChI=1S/C8H17NO5S2/c1-3-4-16(12,13)8(7-5-9-6-7)14-15(2,10)11/h7-9H,3-6H2,1-2H3
InChIKeyLERPNEVMKUSCIJ-UHFFFAOYSA-N
XLogP-0.67
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [azetidin-3-yl(propylsulfonyl)methyl] methanesulfonate?
The IUPAC name of [azetidin-3-yl(propylsulfonyl)methyl] methanesulfonate (CID 87479293) is [azetidin-3-yl(propylsulfonyl)methyl] methanesulfonate.
What is the SMILES notation for [azetidin-3-yl(propylsulfonyl)methyl] methanesulfonate?
The canonical SMILES for [azetidin-3-yl(propylsulfonyl)methyl] methanesulfonate is CCCS(=O)(=O)C(OS(C)(=O)=O)C1CNC1.
What is the InChIKey of [azetidin-3-yl(propylsulfonyl)methyl] methanesulfonate?
The InChIKey is LERPNEVMKUSCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO5S2/c1-3-4-16(12,13)8(7-5-9-6-7)14-15(2,10)11/h7-9H,3-6H2,1-2H3.
What are the key properties of [azetidin-3-yl(propylsulfonyl)methyl] methanesulfonate?
[azetidin-3-yl(propylsulfonyl)methyl] methanesulfonate has a molecular weight of 271.36 g/mol, XLogP of -0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [azetidin-3-yl(propylsulfonyl)methyl] methanesulfonate is sourced from PubChem (CID 87479293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).