2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonic acid

C11H12F3NO7S2 — CID 23591347

IUPAC2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonic acid
SMILESCS(=O)(=O)O/N=C(/c1ccc(OCCS(=O)(=O)O)cc1)C(F)(F)F
InChIInChI=1S/C11H12F3NO7S2/c1-23(16,17)22-15-10(11(12,13)14)8-2-4-9(5-3-8)21-6-7-24(18,19)20/h2-5H,6-7H2,1H3,(H,18,19,20)/b15-10-
InChIKeyFKSYLDATZJJEGO-GDNBJRDFSA-N
MW391.35 g/mol
LogP1.20
Rot. Bonds7

About 2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonic acid

2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonic acid (PubChem CID 23591347) has the molecular formula C11H12F3NO7S2 and a molecular weight of 391.35 g/mol. Its IUPAC name is 2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonic acid.

Molecular Properties

Compound Name2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonic acid
PubChem CID23591347
Molecular FormulaC11H12F3NO7S2
Molecular Weight391.35 g/mol
Exact Mass391.00
IUPAC Name2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonic acid
SMILESCS(=O)(=O)O/N=C(/c1ccc(OCCS(=O)(=O)O)cc1)C(F)(F)F
InChIInChI=1S/C11H12F3NO7S2/c1-23(16,17)22-15-10(11(12,13)14)8-2-4-9(5-3-8)21-6-7-24(18,19)20/h2-5H,6-7H2,1H3,(H,18,19,20)/b15-10-
InChIKeyFKSYLDATZJJEGO-GDNBJRDFSA-N
XLogP1.20
TPSA119.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Ethanone,1,1'-(1,3-propanediylbis(oxy-4,1-phenylene))bis(2,2,2-trifluoro-,1,1'-bis(O-(propylsulfonyl)oxime)
CID 73883621
(S,E)-2-Methyl-N-(2,2,2-trifluoro-1-(4-(4,4,4-trifluorobutoxy) phenyl)ethylidene)propane-2-sulfinamide
CID 117719625
(R/S)-5-Methanesulfonyl-3-(4-methoxy-phenyl)-4,5-dihydro-isoxazole
CID 10999644
(R/S)-3-(4-Methoxy-phenyl)-4,5-dihydro-isoxazole-5-sulfonic acid amide
CID 11043347
9-[4-(Trifluoromethyl)phenoxy]nonane-1-sulfonic acid
CID 87621109
2,2,2-Trifluoro-1-(4-methoxyphenyl)-1-ethanone oxime
CID 10376114
3-[[4-(Trifluoromethyl)phenoxy]methyl]-4,5-dihydro-1,2-thiazole 1,1-dioxide
CID 16664113
(NE,R)-2-methyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]propane-2-sulfinamide
CID 135077951
(NE,S)-2-methyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]propane-2-sulfinamide
CID 135078550
alpha,alpha,alpha-Trifluoro-4'-methoxyacetophenone (E)-oxime
CID 13238648
[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] trifluoromethanesulfonate
CID 15404369
(NZ)-N-[1-(4-dodecoxyphenyl)-2,2,2-trifluoroethylidene]hydroxylamine
CID 18674525

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonic acid?
The IUPAC name of 2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonic acid (CID 23591347) is 2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonic acid.
What is the SMILES notation for 2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonic acid?
The canonical SMILES for 2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonic acid is CS(=O)(=O)O/N=C(/c1ccc(OCCS(=O)(=O)O)cc1)C(F)(F)F.
What is the InChIKey of 2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonic acid?
The InChIKey is FKSYLDATZJJEGO-GDNBJRDFSA-N. The full InChI is InChI=1S/C11H12F3NO7S2/c1-23(16,17)22-15-10(11(12,13)14)8-2-4-9(5-3-8)21-6-7-24(18,19)20/h2-5H,6-7H2,1H3,(H,18,19,20)/b15-10-.
What are the key properties of 2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonic acid?
2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonic acid has a molecular weight of 391.35 g/mol, XLogP of 1.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonic acid is sourced from PubChem (CID 23591347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).