(4-amino-4-oxobutyl) 4-(2,4-difluorophenyl)benzenesulfonate

C16H15F2NO4S — CID 87281370

IUPAC(4-amino-4-oxobutyl) 4-(2,4-difluorophenyl)benzenesulfonate
SMILESNC(=O)CCCOS(=O)(=O)c1ccc(-c2ccc(F)cc2F)cc1
InChIInChI=1S/C16H15F2NO4S/c17-12-5-8-14(15(18)10-12)11-3-6-13(7-4-11)24(21,22)23-9-1-2-16(19)20/h3-8,10H,1-2,9H2,(H2,19,20)
InChIKeyQTFUXMKQYPBTJA-UHFFFAOYSA-N
MW355.36 g/mol
LogP2.60
Rot. Bonds7

About (4-amino-4-oxobutyl) 4-(2,4-difluorophenyl)benzenesulfonate

(4-amino-4-oxobutyl) 4-(2,4-difluorophenyl)benzenesulfonate (PubChem CID 87281370) has the molecular formula C16H15F2NO4S and a molecular weight of 355.36 g/mol. Its IUPAC name is (4-amino-4-oxobutyl) 4-(2,4-difluorophenyl)benzenesulfonate.

Molecular Properties

Compound Name(4-amino-4-oxobutyl) 4-(2,4-difluorophenyl)benzenesulfonate
PubChem CID87281370
Molecular FormulaC16H15F2NO4S
Molecular Weight355.36 g/mol
Exact Mass355.07
IUPAC Name(4-amino-4-oxobutyl) 4-(2,4-difluorophenyl)benzenesulfonate
SMILESNC(=O)CCCOS(=O)(=O)c1ccc(-c2ccc(F)cc2F)cc1
InChIInChI=1S/C16H15F2NO4S/c17-12-5-8-14(15(18)10-12)11-3-6-13(7-4-11)24(21,22)23-9-1-2-16(19)20/h3-8,10H,1-2,9H2,(H2,19,20)
InChIKeyQTFUXMKQYPBTJA-UHFFFAOYSA-N
XLogP2.60
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 52.60
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) 4-(2,4-difluorophenyl)benzenesulfonate?
The IUPAC name of (4-amino-4-oxobutyl) 4-(2,4-difluorophenyl)benzenesulfonate (CID 87281370) is (4-amino-4-oxobutyl) 4-(2,4-difluorophenyl)benzenesulfonate.
What is the SMILES notation for (4-amino-4-oxobutyl) 4-(2,4-difluorophenyl)benzenesulfonate?
The canonical SMILES for (4-amino-4-oxobutyl) 4-(2,4-difluorophenyl)benzenesulfonate is NC(=O)CCCOS(=O)(=O)c1ccc(-c2ccc(F)cc2F)cc1.
What is the InChIKey of (4-amino-4-oxobutyl) 4-(2,4-difluorophenyl)benzenesulfonate?
The InChIKey is QTFUXMKQYPBTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO4S/c17-12-5-8-14(15(18)10-12)11-3-6-13(7-4-11)24(21,22)23-9-1-2-16(19)20/h3-8,10H,1-2,9H2,(H2,19,20).
What are the key properties of (4-amino-4-oxobutyl) 4-(2,4-difluorophenyl)benzenesulfonate?
(4-amino-4-oxobutyl) 4-(2,4-difluorophenyl)benzenesulfonate has a molecular weight of 355.36 g/mol, XLogP of 2.60, 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) 4-(2,4-difluorophenyl)benzenesulfonate is sourced from PubChem (CID 87281370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).