phenyl 1-ethylaziridine-2-sulfonate

C10H13NO3S — CID 15914554

IUPACphenyl 1-ethylaziridine-2-sulfonate
SMILESCCN1CC1S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C10H13NO3S/c1-2-11-8-10(11)15(12,13)14-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKeyNCTFTSJCDYXEBR-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.06
Rot. Bonds4

About phenyl 1-ethylaziridine-2-sulfonate

phenyl 1-ethylaziridine-2-sulfonate (PubChem CID 15914554) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is phenyl 1-ethylaziridine-2-sulfonate.

Molecular Properties

Compound Namephenyl 1-ethylaziridine-2-sulfonate
PubChem CID15914554
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Namephenyl 1-ethylaziridine-2-sulfonate
SMILESCCN1CC1S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C10H13NO3S/c1-2-11-8-10(11)15(12,13)14-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKeyNCTFTSJCDYXEBR-UHFFFAOYSA-N
XLogP1.06
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 1-ethylaziridine-2-sulfonate?
The IUPAC name of phenyl 1-ethylaziridine-2-sulfonate (CID 15914554) is phenyl 1-ethylaziridine-2-sulfonate.
What is the SMILES notation for phenyl 1-ethylaziridine-2-sulfonate?
The canonical SMILES for phenyl 1-ethylaziridine-2-sulfonate is CCN1CC1S(=O)(=O)Oc1ccccc1.
What is the InChIKey of phenyl 1-ethylaziridine-2-sulfonate?
The InChIKey is NCTFTSJCDYXEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-2-11-8-10(11)15(12,13)14-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3.
What are the key properties of phenyl 1-ethylaziridine-2-sulfonate?
phenyl 1-ethylaziridine-2-sulfonate has a molecular weight of 227.28 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 1-ethylaziridine-2-sulfonate is sourced from PubChem (CID 15914554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).