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

C20H16F3NO7S2 — CID 58616587

IUPAC2-[4-[(Z)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonic acid
SMILESO=S(=O)(O)CCOc1ccc(/C(=N/OS(=O)(=O)c2ccc3ccccc3c2)C(F)(F)F)cc1
InChIInChI=1S/C20H16F3NO7S2/c21-20(22,23)19(15-5-8-17(9-6-15)30-11-12-32(25,26)27)24-31-33(28,29)18-10-7-14-3-1-2-4-16(14)13-18/h1-10,13H,11-12H2,(H,25,26,27)/b24-19-
InChIKeyANQGYWPJEQNXPH-CLCOLTQESA-N
MW503.48 g/mol
LogP3.78
Rot. Bonds8

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

2-[4-[(Z)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonic acid (PubChem CID 58616587) has the molecular formula C20H16F3NO7S2 and a molecular weight of 503.48 g/mol. Its IUPAC name is 2-[4-[(Z)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonic acid.

Molecular Properties

Compound Name2-[4-[(Z)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonic acid
PubChem CID58616587
Molecular FormulaC20H16F3NO7S2
Molecular Weight503.48 g/mol
Exact Mass503.03
IUPAC Name2-[4-[(Z)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonic acid
SMILESO=S(=O)(O)CCOc1ccc(/C(=N/OS(=O)(=O)c2ccc3ccccc3c2)C(F)(F)F)cc1
InChIInChI=1S/C20H16F3NO7S2/c21-20(22,23)19(15-5-8-17(9-6-15)30-11-12-32(25,26)27)24-31-33(28,29)18-10-7-14-3-1-2-4-16(14)13-18/h1-10,13H,11-12H2,(H,25,26,27)/b24-19-
InChIKeyANQGYWPJEQNXPH-CLCOLTQESA-N
XLogP3.78
TPSA119.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.48
LogP ≤ 53.78
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-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonic acid?
The IUPAC name of 2-[4-[(Z)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonic acid (CID 58616587) is 2-[4-[(Z)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonic acid.
What is the SMILES notation for 2-[4-[(Z)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonic acid?
The canonical SMILES for 2-[4-[(Z)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonic acid is O=S(=O)(O)CCOc1ccc(/C(=N/OS(=O)(=O)c2ccc3ccccc3c2)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[(Z)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonic acid?
The InChIKey is ANQGYWPJEQNXPH-CLCOLTQESA-N. The full InChI is InChI=1S/C20H16F3NO7S2/c21-20(22,23)19(15-5-8-17(9-6-15)30-11-12-32(25,26)27)24-31-33(28,29)18-10-7-14-3-1-2-4-16(14)13-18/h1-10,13H,11-12H2,(H,25,26,27)/b24-19-.
What are the key properties of 2-[4-[(Z)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonic acid?
2-[4-[(Z)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonic acid has a molecular weight of 503.48 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-N-naphthalen-2-ylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethanesulfonic acid is sourced from PubChem (CID 58616587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).