(4-amino-4-oxobutyl) 3-[4-(trifluoromethyl)phenyl]benzenesulfonate

C17H16F3NO4S — CID 87323292

IUPAC(4-amino-4-oxobutyl) 3-[4-(trifluoromethyl)phenyl]benzenesulfonate
SMILESNC(=O)CCCOS(=O)(=O)c1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C17H16F3NO4S/c18-17(19,20)14-8-6-12(7-9-14)13-3-1-4-15(11-13)26(23,24)25-10-2-5-16(21)22/h1,3-4,6-9,11H,2,5,10H2,(H2,21,22)
InChIKeyYZBDVIZTFHJXKL-UHFFFAOYSA-N
MW387.38 g/mol
LogP3.34
Rot. Bonds7

About (4-amino-4-oxobutyl) 3-[4-(trifluoromethyl)phenyl]benzenesulfonate

(4-amino-4-oxobutyl) 3-[4-(trifluoromethyl)phenyl]benzenesulfonate (PubChem CID 87323292) has the molecular formula C17H16F3NO4S and a molecular weight of 387.38 g/mol. Its IUPAC name is (4-amino-4-oxobutyl) 3-[4-(trifluoromethyl)phenyl]benzenesulfonate.

Molecular Properties

Compound Name(4-amino-4-oxobutyl) 3-[4-(trifluoromethyl)phenyl]benzenesulfonate
PubChem CID87323292
Molecular FormulaC17H16F3NO4S
Molecular Weight387.38 g/mol
Exact Mass387.08
IUPAC Name(4-amino-4-oxobutyl) 3-[4-(trifluoromethyl)phenyl]benzenesulfonate
SMILESNC(=O)CCCOS(=O)(=O)c1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C17H16F3NO4S/c18-17(19,20)14-8-6-12(7-9-14)13-3-1-4-15(11-13)26(23,24)25-10-2-5-16(21)22/h1,3-4,6-9,11H,2,5,10H2,(H2,21,22)
InChIKeyYZBDVIZTFHJXKL-UHFFFAOYSA-N
XLogP3.34
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-amino-4-oxobutyl) 3-[4-(trifluoromethyl)phenyl]benzenesulfonate?
The IUPAC name of (4-amino-4-oxobutyl) 3-[4-(trifluoromethyl)phenyl]benzenesulfonate (CID 87323292) is (4-amino-4-oxobutyl) 3-[4-(trifluoromethyl)phenyl]benzenesulfonate.
What is the SMILES notation for (4-amino-4-oxobutyl) 3-[4-(trifluoromethyl)phenyl]benzenesulfonate?
The canonical SMILES for (4-amino-4-oxobutyl) 3-[4-(trifluoromethyl)phenyl]benzenesulfonate is NC(=O)CCCOS(=O)(=O)c1cccc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of (4-amino-4-oxobutyl) 3-[4-(trifluoromethyl)phenyl]benzenesulfonate?
The InChIKey is YZBDVIZTFHJXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO4S/c18-17(19,20)14-8-6-12(7-9-14)13-3-1-4-15(11-13)26(23,24)25-10-2-5-16(21)22/h1,3-4,6-9,11H,2,5,10H2,(H2,21,22).
What are the key properties of (4-amino-4-oxobutyl) 3-[4-(trifluoromethyl)phenyl]benzenesulfonate?
(4-amino-4-oxobutyl) 3-[4-(trifluoromethyl)phenyl]benzenesulfonate has a molecular weight of 387.38 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-4-oxobutyl) 3-[4-(trifluoromethyl)phenyl]benzenesulfonate is sourced from PubChem (CID 87323292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).