(1-propan-2-ylazetidin-3-yl)methanesulfonate

C7H14NO3S- — CID 20544158

IUPAC(1-propan-2-ylazetidin-3-yl)methanesulfonate
SMILESCC(C)N1CC(CS(=O)(=O)[O-])C1
InChIInChI=1S/C7H15NO3S/c1-6(2)8-3-7(4-8)5-12(9,10)11/h6-7H,3-5H2,1-2H3,(H,9,10,11)/p-1
InChIKeyZBYHEQJHJBOWBE-UHFFFAOYSA-M
MW192.26 g/mol
LogP-0.13
Rot. Bonds3

About (1-propan-2-ylazetidin-3-yl)methanesulfonate

(1-propan-2-ylazetidin-3-yl)methanesulfonate (PubChem CID 20544158) has the molecular formula C7H14NO3S- and a molecular weight of 192.26 g/mol. Its IUPAC name is (1-propan-2-ylazetidin-3-yl)methanesulfonate.

Molecular Properties

Compound Name(1-propan-2-ylazetidin-3-yl)methanesulfonate
PubChem CID20544158
Molecular FormulaC7H14NO3S-
Molecular Weight192.26 g/mol
Exact Mass192.07
IUPAC Name(1-propan-2-ylazetidin-3-yl)methanesulfonate
SMILESCC(C)N1CC(CS(=O)(=O)[O-])C1
InChIInChI=1S/C7H15NO3S/c1-6(2)8-3-7(4-8)5-12(9,10)11/h6-7H,3-5H2,1-2H3,(H,9,10,11)/p-1
InChIKeyZBYHEQJHJBOWBE-UHFFFAOYSA-M
XLogP-0.13
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-propan-2-ylazetidin-3-yl)methanesulfonate?
The IUPAC name of (1-propan-2-ylazetidin-3-yl)methanesulfonate (CID 20544158) is (1-propan-2-ylazetidin-3-yl)methanesulfonate.
What is the SMILES notation for (1-propan-2-ylazetidin-3-yl)methanesulfonate?
The canonical SMILES for (1-propan-2-ylazetidin-3-yl)methanesulfonate is CC(C)N1CC(CS(=O)(=O)[O-])C1.
What is the InChIKey of (1-propan-2-ylazetidin-3-yl)methanesulfonate?
The InChIKey is ZBYHEQJHJBOWBE-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H15NO3S/c1-6(2)8-3-7(4-8)5-12(9,10)11/h6-7H,3-5H2,1-2H3,(H,9,10,11)/p-1.
What are the key properties of (1-propan-2-ylazetidin-3-yl)methanesulfonate?
(1-propan-2-ylazetidin-3-yl)methanesulfonate has a molecular weight of 192.26 g/mol, XLogP of -0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propan-2-ylazetidin-3-yl)methanesulfonate is sourced from PubChem (CID 20544158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).