(4-amino-4-oxobutyl) 2-(4-fluorophenyl)benzenesulfonate

C16H16FNO4S — CID 87323057

IUPAC(4-amino-4-oxobutyl) 2-(4-fluorophenyl)benzenesulfonate
SMILESNC(=O)CCCOS(=O)(=O)c1ccccc1-c1ccc(F)cc1
InChIInChI=1S/C16H16FNO4S/c17-13-9-7-12(8-10-13)14-4-1-2-5-15(14)23(20,21)22-11-3-6-16(18)19/h1-2,4-5,7-10H,3,6,11H2,(H2,18,19)
InChIKeyOCTBTCFGTVSXBQ-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.46
Rot. Bonds7

About (4-amino-4-oxobutyl) 2-(4-fluorophenyl)benzenesulfonate

(4-amino-4-oxobutyl) 2-(4-fluorophenyl)benzenesulfonate (PubChem CID 87323057) has the molecular formula C16H16FNO4S and a molecular weight of 337.37 g/mol. Its IUPAC name is (4-amino-4-oxobutyl) 2-(4-fluorophenyl)benzenesulfonate.

Molecular Properties

Compound Name(4-amino-4-oxobutyl) 2-(4-fluorophenyl)benzenesulfonate
PubChem CID87323057
Molecular FormulaC16H16FNO4S
Molecular Weight337.37 g/mol
Exact Mass337.08
IUPAC Name(4-amino-4-oxobutyl) 2-(4-fluorophenyl)benzenesulfonate
SMILESNC(=O)CCCOS(=O)(=O)c1ccccc1-c1ccc(F)cc1
InChIInChI=1S/C16H16FNO4S/c17-13-9-7-12(8-10-13)14-4-1-2-5-15(14)23(20,21)22-11-3-6-16(18)19/h1-2,4-5,7-10H,3,6,11H2,(H2,18,19)
InChIKeyOCTBTCFGTVSXBQ-UHFFFAOYSA-N
XLogP2.46
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.46
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) 2-(4-fluorophenyl)benzenesulfonate?
The IUPAC name of (4-amino-4-oxobutyl) 2-(4-fluorophenyl)benzenesulfonate (CID 87323057) is (4-amino-4-oxobutyl) 2-(4-fluorophenyl)benzenesulfonate.
What is the SMILES notation for (4-amino-4-oxobutyl) 2-(4-fluorophenyl)benzenesulfonate?
The canonical SMILES for (4-amino-4-oxobutyl) 2-(4-fluorophenyl)benzenesulfonate is NC(=O)CCCOS(=O)(=O)c1ccccc1-c1ccc(F)cc1.
What is the InChIKey of (4-amino-4-oxobutyl) 2-(4-fluorophenyl)benzenesulfonate?
The InChIKey is OCTBTCFGTVSXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO4S/c17-13-9-7-12(8-10-13)14-4-1-2-5-15(14)23(20,21)22-11-3-6-16(18)19/h1-2,4-5,7-10H,3,6,11H2,(H2,18,19).
What are the key properties of (4-amino-4-oxobutyl) 2-(4-fluorophenyl)benzenesulfonate?
(4-amino-4-oxobutyl) 2-(4-fluorophenyl)benzenesulfonate has a molecular weight of 337.37 g/mol, XLogP of 2.46, 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) 2-(4-fluorophenyl)benzenesulfonate is sourced from PubChem (CID 87323057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).