(2,2,2-trifluoroacetyl) 4-(butylsulfamoyl)-2-hydroxybutanoate

C10H16F3NO6S — CID 142662810

IUPAC(2,2,2-trifluoroacetyl) 4-(butylsulfamoyl)-2-hydroxybutanoate
SMILESCCCCNS(=O)(=O)CCC(O)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C10H16F3NO6S/c1-2-3-5-14-21(18,19)6-4-7(15)8(16)20-9(17)10(11,12)13/h7,14-15H,2-6H2,1H3
InChIKeyMSYIWKLVOMIYRZ-UHFFFAOYSA-N
MW335.30 g/mol
LogP0.09
Rot. Bonds8

About (2,2,2-trifluoroacetyl) 4-(butylsulfamoyl)-2-hydroxybutanoate

(2,2,2-trifluoroacetyl) 4-(butylsulfamoyl)-2-hydroxybutanoate (PubChem CID 142662810) has the molecular formula C10H16F3NO6S and a molecular weight of 335.30 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-(butylsulfamoyl)-2-hydroxybutanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 4-(butylsulfamoyl)-2-hydroxybutanoate
PubChem CID142662810
Molecular FormulaC10H16F3NO6S
Molecular Weight335.30 g/mol
Exact Mass335.07
IUPAC Name(2,2,2-trifluoroacetyl) 4-(butylsulfamoyl)-2-hydroxybutanoate
SMILESCCCCNS(=O)(=O)CCC(O)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C10H16F3NO6S/c1-2-3-5-14-21(18,19)6-4-7(15)8(16)20-9(17)10(11,12)13/h7,14-15H,2-6H2,1H3
InChIKeyMSYIWKLVOMIYRZ-UHFFFAOYSA-N
XLogP0.09
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 4-(butylsulfamoyl)-2-hydroxybutanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 4-(butylsulfamoyl)-2-hydroxybutanoate (CID 142662810) is (2,2,2-trifluoroacetyl) 4-(butylsulfamoyl)-2-hydroxybutanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-(butylsulfamoyl)-2-hydroxybutanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 4-(butylsulfamoyl)-2-hydroxybutanoate is CCCCNS(=O)(=O)CCC(O)C(=O)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 4-(butylsulfamoyl)-2-hydroxybutanoate?
The InChIKey is MSYIWKLVOMIYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO6S/c1-2-3-5-14-21(18,19)6-4-7(15)8(16)20-9(17)10(11,12)13/h7,14-15H,2-6H2,1H3.
What are the key properties of (2,2,2-trifluoroacetyl) 4-(butylsulfamoyl)-2-hydroxybutanoate?
(2,2,2-trifluoroacetyl) 4-(butylsulfamoyl)-2-hydroxybutanoate has a molecular weight of 335.30 g/mol, XLogP of 0.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 4-(butylsulfamoyl)-2-hydroxybutanoate is sourced from PubChem (CID 142662810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).