[5-acetyl-3-chloro-2-methyl-6-(trifluoromethylsulfonyloxy)phenyl]-hydroxyazanium;hydrate

C10H12ClF3NO6S+ — CID 160794238

IUPAC[5-acetyl-3-chloro-2-methyl-6-(trifluoromethylsulfonyloxy)phenyl]-hydroxyazanium;hydrate
SMILESCC(=O)c1cc(Cl)c(C)c([NH2+]O)c1OS(=O)(=O)C(F)(F)F.O
InChIInChI=1S/C10H9ClF3NO5S.H2O/c1-4-7(11)3-6(5(2)16)9(8(4)15-17)20-21(18,19)10(12,13)14;/h3,15,17H,1-2H3;1H2/p+1
InChIKeyUIVCPRPFNJUJBA-UHFFFAOYSA-O
MW366.72 g/mol
LogP0.84
Rot. Bonds4

About [5-acetyl-3-chloro-2-methyl-6-(trifluoromethylsulfonyloxy)phenyl]-hydroxyazanium;hydrate

[5-acetyl-3-chloro-2-methyl-6-(trifluoromethylsulfonyloxy)phenyl]-hydroxyazanium;hydrate (PubChem CID 160794238) has the molecular formula C10H12ClF3NO6S+ and a molecular weight of 366.72 g/mol. Its IUPAC name is [5-acetyl-3-chloro-2-methyl-6-(trifluoromethylsulfonyloxy)phenyl]-hydroxyazanium;hydrate.

Molecular Properties

Compound Name[5-acetyl-3-chloro-2-methyl-6-(trifluoromethylsulfonyloxy)phenyl]-hydroxyazanium;hydrate
PubChem CID160794238
Molecular FormulaC10H12ClF3NO6S+
Molecular Weight366.72 g/mol
Exact Mass366.00
IUPAC Name[5-acetyl-3-chloro-2-methyl-6-(trifluoromethylsulfonyloxy)phenyl]-hydroxyazanium;hydrate
SMILESCC(=O)c1cc(Cl)c(C)c([NH2+]O)c1OS(=O)(=O)C(F)(F)F.O
InChIInChI=1S/C10H9ClF3NO5S.H2O/c1-4-7(11)3-6(5(2)16)9(8(4)15-17)20-21(18,19)10(12,13)14;/h3,15,17H,1-2H3;1H2/p+1
InChIKeyUIVCPRPFNJUJBA-UHFFFAOYSA-O
XLogP0.84
TPSA128.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.72
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(2-acetyl-4-chloro-5-methylphenyl) trifluoromethanesulfonate
CID 59671858
(2-acetyl-4,6-difluorophenyl) trifluoromethanesulfonate
CID 166482398
1-(5-chloro-2-methoxy-3,4-dimethylphenyl)ethanone
CID 83885925
(3-methoxy-2,6-dimethylphenyl) trifluoromethanesulfonate
CID 86674164
(4-chloro-3,5-dimethylphenyl) trifluoromethanesulfonate
CID 135085815
(E)-3-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid
CID 22134792
[2,4-dichloro-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 142716906
[2-chloro-4-(2-oxopropyl)phenyl] trifluoromethanesulfonate
CID 89027463
1-(3-bromo-5-chloro-2-ethoxy-4-methylphenyl)ethanone
CID 86677773
(2-chloro-5-methylphenyl) trifluoromethanesulfonate
CID 130054801
(4-carbamoyl-2,6-dimethylphenyl) trifluoromethanesulfonate;4-hydroxy-3,5-dimethylbenzamide
CID 159597082
1-[5-chloro-4-methyl-2-(trifluoromethoxy)phenyl]ethanone
CID 171009846

Frequently Asked Questions

What is the IUPAC name of [5-acetyl-3-chloro-2-methyl-6-(trifluoromethylsulfonyloxy)phenyl]-hydroxyazanium;hydrate?
The IUPAC name of [5-acetyl-3-chloro-2-methyl-6-(trifluoromethylsulfonyloxy)phenyl]-hydroxyazanium;hydrate (CID 160794238) is [5-acetyl-3-chloro-2-methyl-6-(trifluoromethylsulfonyloxy)phenyl]-hydroxyazanium;hydrate.
What is the SMILES notation for [5-acetyl-3-chloro-2-methyl-6-(trifluoromethylsulfonyloxy)phenyl]-hydroxyazanium;hydrate?
The canonical SMILES for [5-acetyl-3-chloro-2-methyl-6-(trifluoromethylsulfonyloxy)phenyl]-hydroxyazanium;hydrate is CC(=O)c1cc(Cl)c(C)c([NH2+]O)c1OS(=O)(=O)C(F)(F)F.O.
What is the InChIKey of [5-acetyl-3-chloro-2-methyl-6-(trifluoromethylsulfonyloxy)phenyl]-hydroxyazanium;hydrate?
The InChIKey is UIVCPRPFNJUJBA-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H9ClF3NO5S.H2O/c1-4-7(11)3-6(5(2)16)9(8(4)15-17)20-21(18,19)10(12,13)14;/h3,15,17H,1-2H3;1H2/p+1.
What are the key properties of [5-acetyl-3-chloro-2-methyl-6-(trifluoromethylsulfonyloxy)phenyl]-hydroxyazanium;hydrate?
[5-acetyl-3-chloro-2-methyl-6-(trifluoromethylsulfonyloxy)phenyl]-hydroxyazanium;hydrate has a molecular weight of 366.72 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyl-3-chloro-2-methyl-6-(trifluoromethylsulfonyloxy)phenyl]-hydroxyazanium;hydrate is sourced from PubChem (CID 160794238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).