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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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).