[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl] hydrogen sulfate

C14H10F3NO5S — CID 71328026

IUPAC[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl] hydrogen sulfate
SMILESO=C(Nc1cccc(OS(=O)(=O)O)c1)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H10F3NO5S/c15-14(16,17)12-7-2-1-6-11(12)13(19)18-9-4-3-5-10(8-9)23-24(20,21)22/h1-8H,(H,18,19)(H,20,21,22)
InChIKeyMULNYXJPVZGKCW-UHFFFAOYSA-N
MW361.30 g/mol
LogP3.14
Rot. Bonds4

About [3-[[2-(trifluoromethyl)benzoyl]amino]phenyl] hydrogen sulfate

[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl] hydrogen sulfate (PubChem CID 71328026) has the molecular formula C14H10F3NO5S and a molecular weight of 361.30 g/mol. Its IUPAC name is [3-[[2-(trifluoromethyl)benzoyl]amino]phenyl] hydrogen sulfate.

Molecular Properties

Compound Name[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl] hydrogen sulfate
PubChem CID71328026
Molecular FormulaC14H10F3NO5S
Molecular Weight361.30 g/mol
Exact Mass361.02
IUPAC Name[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl] hydrogen sulfate
SMILESO=C(Nc1cccc(OS(=O)(=O)O)c1)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H10F3NO5S/c15-14(16,17)12-7-2-1-6-11(12)13(19)18-9-4-3-5-10(8-9)23-24(20,21)22/h1-8H,(H,18,19)(H,20,21,22)
InChIKeyMULNYXJPVZGKCW-UHFFFAOYSA-N
XLogP3.14
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.30
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-(trifluoromethyl)benzoyl]amino]phenyl] hydrogen sulfate?
The IUPAC name of [3-[[2-(trifluoromethyl)benzoyl]amino]phenyl] hydrogen sulfate (CID 71328026) is [3-[[2-(trifluoromethyl)benzoyl]amino]phenyl] hydrogen sulfate.
What is the SMILES notation for [3-[[2-(trifluoromethyl)benzoyl]amino]phenyl] hydrogen sulfate?
The canonical SMILES for [3-[[2-(trifluoromethyl)benzoyl]amino]phenyl] hydrogen sulfate is O=C(Nc1cccc(OS(=O)(=O)O)c1)c1ccccc1C(F)(F)F.
What is the InChIKey of [3-[[2-(trifluoromethyl)benzoyl]amino]phenyl] hydrogen sulfate?
The InChIKey is MULNYXJPVZGKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO5S/c15-14(16,17)12-7-2-1-6-11(12)13(19)18-9-4-3-5-10(8-9)23-24(20,21)22/h1-8H,(H,18,19)(H,20,21,22).
What are the key properties of [3-[[2-(trifluoromethyl)benzoyl]amino]phenyl] hydrogen sulfate?
[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl] hydrogen sulfate has a molecular weight of 361.30 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(trifluoromethyl)benzoyl]amino]phenyl] hydrogen sulfate is sourced from PubChem (CID 71328026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).