(4-acetamidophenyl) trifluoromethanesulfonate

C9H8F3NO4S — CID 11818402

IUPAC(4-acetamidophenyl) trifluoromethanesulfonate
SMILESCC(=O)Nc1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H8F3NO4S/c1-6(14)13-7-2-4-8(5-3-7)17-18(15,16)9(10,11)12/h2-5H,1H3,(H,13,14)
InChIKeyUZPRQZKCQWFFTQ-UHFFFAOYSA-N
MW283.23 g/mol
LogP1.87
Rot. Bonds3

About (4-acetamidophenyl) trifluoromethanesulfonate

(4-acetamidophenyl) trifluoromethanesulfonate (PubChem CID 11818402) has the molecular formula C9H8F3NO4S and a molecular weight of 283.23 g/mol. Its IUPAC name is (4-acetamidophenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-acetamidophenyl) trifluoromethanesulfonate
PubChem CID11818402
Molecular FormulaC9H8F3NO4S
Molecular Weight283.23 g/mol
Exact Mass283.01
IUPAC Name(4-acetamidophenyl) trifluoromethanesulfonate
SMILESCC(=O)Nc1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H8F3NO4S/c1-6(14)13-7-2-4-8(5-3-7)17-18(15,16)9(10,11)12/h2-5H,1H3,(H,13,14)
InChIKeyUZPRQZKCQWFFTQ-UHFFFAOYSA-N
XLogP1.87
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Acetaminophen
CID 1983
Acetaminophen sulfate
CID 83939
N-(4-Hydroxyphenyl)propanamide
CID 74325
2,2,2-Trifluoro-N-(4-methoxy-phenyl)-acetamide
CID 101284
4'-Hydroxybutyranilide
CID 66874
p-Acetanisidide, alpha,alpha,alpha-trifluoro-
CID 74437
[4-[(2,3,4-Trifluorophenyl)carbamoylamino]phenyl] sulfamate
CID 70684100
4-Acetamidophenyl sulfamate
CID 11031678
[4-[(2,4-Difluorophenyl)carbamoylamino]phenyl] sulfamate
CID 70694601
N-[4-(Chlorodifluoromethoxy)phenyl]acetamide
CID 895496
N-(4-hydroxyphenyl)trifluoroacetamide
CID 320996
Acetamide, N-(3-fluoro-4-hydroxyphenyl)-
CID 3014069

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) trifluoromethanesulfonate?
The IUPAC name of (4-acetamidophenyl) trifluoromethanesulfonate (CID 11818402) is (4-acetamidophenyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-acetamidophenyl) trifluoromethanesulfonate?
The canonical SMILES for (4-acetamidophenyl) trifluoromethanesulfonate is CC(=O)Nc1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of (4-acetamidophenyl) trifluoromethanesulfonate?
The InChIKey is UZPRQZKCQWFFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO4S/c1-6(14)13-7-2-4-8(5-3-7)17-18(15,16)9(10,11)12/h2-5H,1H3,(H,13,14).
What are the key properties of (4-acetamidophenyl) trifluoromethanesulfonate?
(4-acetamidophenyl) trifluoromethanesulfonate has a molecular weight of 283.23 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) trifluoromethanesulfonate is sourced from PubChem (CID 11818402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).