(butylsulfonylamino) acetate

C6H13NO4S — CID 174309039

IUPAC(butylsulfonylamino) acetate
SMILESCCCCS(=O)(=O)NOC(C)=O
InChIInChI=1S/C6H13NO4S/c1-3-4-5-12(9,10)7-11-6(2)8/h7H,3-5H2,1-2H3
InChIKeyNVPHMEFGUCVUHT-UHFFFAOYSA-N
MW195.24 g/mol
LogP0.18
Rot. Bonds5

About (butylsulfonylamino) acetate

(butylsulfonylamino) acetate (PubChem CID 174309039) has the molecular formula C6H13NO4S and a molecular weight of 195.24 g/mol. Its IUPAC name is (butylsulfonylamino) acetate.

Molecular Properties

Compound Name(butylsulfonylamino) acetate
PubChem CID174309039
Molecular FormulaC6H13NO4S
Molecular Weight195.24 g/mol
Exact Mass195.06
IUPAC Name(butylsulfonylamino) acetate
SMILESCCCCS(=O)(=O)NOC(C)=O
InChIInChI=1S/C6H13NO4S/c1-3-4-5-12(9,10)7-11-6(2)8/h7H,3-5H2,1-2H3
InChIKeyNVPHMEFGUCVUHT-UHFFFAOYSA-N
XLogP0.18
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (butylsulfonylamino) acetate?
The IUPAC name of (butylsulfonylamino) acetate (CID 174309039) is (butylsulfonylamino) acetate.
What is the SMILES notation for (butylsulfonylamino) acetate?
The canonical SMILES for (butylsulfonylamino) acetate is CCCCS(=O)(=O)NOC(C)=O.
What is the InChIKey of (butylsulfonylamino) acetate?
The InChIKey is NVPHMEFGUCVUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO4S/c1-3-4-5-12(9,10)7-11-6(2)8/h7H,3-5H2,1-2H3.
What are the key properties of (butylsulfonylamino) acetate?
(butylsulfonylamino) acetate has a molecular weight of 195.24 g/mol, XLogP of 0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (butylsulfonylamino) acetate is sourced from PubChem (CID 174309039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).