phenyl azetidin-3-ylmethanesulfonate

C10H13NO3S — CID 139535562

IUPACphenyl azetidin-3-ylmethanesulfonate
SMILESO=S(=O)(CC1CNC1)Oc1ccccc1
InChIInChI=1S/C10H13NO3S/c12-15(13,8-9-6-11-7-9)14-10-4-2-1-3-5-10/h1-5,9,11H,6-8H2
InChIKeyFUJMPASSBBBXDT-UHFFFAOYSA-N
MW227.28 g/mol
LogP0.61
Rot. Bonds4

About phenyl azetidin-3-ylmethanesulfonate

phenyl azetidin-3-ylmethanesulfonate (PubChem CID 139535562) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is phenyl azetidin-3-ylmethanesulfonate.

Molecular Properties

Compound Namephenyl azetidin-3-ylmethanesulfonate
PubChem CID139535562
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Namephenyl azetidin-3-ylmethanesulfonate
SMILESO=S(=O)(CC1CNC1)Oc1ccccc1
InChIInChI=1S/C10H13NO3S/c12-15(13,8-9-6-11-7-9)14-10-4-2-1-3-5-10/h1-5,9,11H,6-8H2
InChIKeyFUJMPASSBBBXDT-UHFFFAOYSA-N
XLogP0.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 phenyl azetidin-3-ylmethanesulfonate?
The IUPAC name of phenyl azetidin-3-ylmethanesulfonate (CID 139535562) is phenyl azetidin-3-ylmethanesulfonate.
What is the SMILES notation for phenyl azetidin-3-ylmethanesulfonate?
The canonical SMILES for phenyl azetidin-3-ylmethanesulfonate is O=S(=O)(CC1CNC1)Oc1ccccc1.
What is the InChIKey of phenyl azetidin-3-ylmethanesulfonate?
The InChIKey is FUJMPASSBBBXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c12-15(13,8-9-6-11-7-9)14-10-4-2-1-3-5-10/h1-5,9,11H,6-8H2.
What are the key properties of phenyl azetidin-3-ylmethanesulfonate?
phenyl azetidin-3-ylmethanesulfonate has a molecular weight of 227.28 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl azetidin-3-ylmethanesulfonate is sourced from PubChem (CID 139535562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).