(1-butylaziridin-2-yl)methanesulfonic acid

C7H15NO3S — CID 101099495

IUPAC(1-butylaziridin-2-yl)methanesulfonic acid
SMILESCCCCN1CC1CS(=O)(=O)O
InChIInChI=1S/C7H15NO3S/c1-2-3-4-8-5-7(8)6-12(9,10)11/h7H,2-6H2,1H3,(H,9,10,11)
InChIKeyXCWKHBHOROVXIX-UHFFFAOYSA-N
MW193.27 g/mol
LogP0.36
Rot. Bonds5

About (1-butylaziridin-2-yl)methanesulfonic acid

(1-butylaziridin-2-yl)methanesulfonic acid (PubChem CID 101099495) has the molecular formula C7H15NO3S and a molecular weight of 193.27 g/mol. Its IUPAC name is (1-butylaziridin-2-yl)methanesulfonic acid.

Molecular Properties

Compound Name(1-butylaziridin-2-yl)methanesulfonic acid
PubChem CID101099495
Molecular FormulaC7H15NO3S
Molecular Weight193.27 g/mol
Exact Mass193.08
IUPAC Name(1-butylaziridin-2-yl)methanesulfonic acid
SMILESCCCCN1CC1CS(=O)(=O)O
InChIInChI=1S/C7H15NO3S/c1-2-3-4-8-5-7(8)6-12(9,10)11/h7H,2-6H2,1H3,(H,9,10,11)
InChIKeyXCWKHBHOROVXIX-UHFFFAOYSA-N
XLogP0.36
TPSA57.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-butylaziridin-2-yl)methanesulfonic acid?
The IUPAC name of (1-butylaziridin-2-yl)methanesulfonic acid (CID 101099495) is (1-butylaziridin-2-yl)methanesulfonic acid.
What is the SMILES notation for (1-butylaziridin-2-yl)methanesulfonic acid?
The canonical SMILES for (1-butylaziridin-2-yl)methanesulfonic acid is CCCCN1CC1CS(=O)(=O)O.
What is the InChIKey of (1-butylaziridin-2-yl)methanesulfonic acid?
The InChIKey is XCWKHBHOROVXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3S/c1-2-3-4-8-5-7(8)6-12(9,10)11/h7H,2-6H2,1H3,(H,9,10,11).
What are the key properties of (1-butylaziridin-2-yl)methanesulfonic acid?
(1-butylaziridin-2-yl)methanesulfonic acid has a molecular weight of 193.27 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butylaziridin-2-yl)methanesulfonic acid is sourced from PubChem (CID 101099495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).