(4-amino-1-methylsulfonylbutyl) acetate

C7H15NO4S — CID 89307275

IUPAC(4-amino-1-methylsulfonylbutyl) acetate
SMILESCC(=O)OC(CCCN)S(C)(=O)=O
InChIInChI=1S/C7H15NO4S/c1-6(9)12-7(4-3-5-8)13(2,10)11/h7H,3-5,8H2,1-2H3
InChIKeyCKAKPKSOONPZNI-UHFFFAOYSA-N
MW209.27 g/mol
LogP-0.34
Rot. Bonds5

About (4-amino-1-methylsulfonylbutyl) acetate

(4-amino-1-methylsulfonylbutyl) acetate (PubChem CID 89307275) has the molecular formula C7H15NO4S and a molecular weight of 209.27 g/mol. Its IUPAC name is (4-amino-1-methylsulfonylbutyl) acetate.

Molecular Properties

Compound Name(4-amino-1-methylsulfonylbutyl) acetate
PubChem CID89307275
Molecular FormulaC7H15NO4S
Molecular Weight209.27 g/mol
Exact Mass209.07
IUPAC Name(4-amino-1-methylsulfonylbutyl) acetate
SMILESCC(=O)OC(CCCN)S(C)(=O)=O
InChIInChI=1S/C7H15NO4S/c1-6(9)12-7(4-3-5-8)13(2,10)11/h7H,3-5,8H2,1-2H3
InChIKeyCKAKPKSOONPZNI-UHFFFAOYSA-N
XLogP-0.34
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-amino-1-methylsulfonylbutyl) acetate?
The IUPAC name of (4-amino-1-methylsulfonylbutyl) acetate (CID 89307275) is (4-amino-1-methylsulfonylbutyl) acetate.
What is the SMILES notation for (4-amino-1-methylsulfonylbutyl) acetate?
The canonical SMILES for (4-amino-1-methylsulfonylbutyl) acetate is CC(=O)OC(CCCN)S(C)(=O)=O.
What is the InChIKey of (4-amino-1-methylsulfonylbutyl) acetate?
The InChIKey is CKAKPKSOONPZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO4S/c1-6(9)12-7(4-3-5-8)13(2,10)11/h7H,3-5,8H2,1-2H3.
What are the key properties of (4-amino-1-methylsulfonylbutyl) acetate?
(4-amino-1-methylsulfonylbutyl) acetate has a molecular weight of 209.27 g/mol, XLogP of -0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-1-methylsulfonylbutyl) acetate is sourced from PubChem (CID 89307275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).