[2-carbamoyl-5-(trifluoromethyl)phenyl] benzenesulfonate

C14H10F3NO4S — CID 141476659

IUPAC[2-carbamoyl-5-(trifluoromethyl)phenyl] benzenesulfonate
SMILESNC(=O)c1ccc(C(F)(F)F)cc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H10F3NO4S/c15-14(16,17)9-6-7-11(13(18)19)12(8-9)22-23(20,21)10-4-2-1-3-5-10/h1-8H,(H2,18,19)
InChIKeyZSAKYBIYSJRVAG-UHFFFAOYSA-N
MW345.30 g/mol
LogP2.57
Rot. Bonds4

About [2-carbamoyl-5-(trifluoromethyl)phenyl] benzenesulfonate

[2-carbamoyl-5-(trifluoromethyl)phenyl] benzenesulfonate (PubChem CID 141476659) has the molecular formula C14H10F3NO4S and a molecular weight of 345.30 g/mol. Its IUPAC name is [2-carbamoyl-5-(trifluoromethyl)phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-carbamoyl-5-(trifluoromethyl)phenyl] benzenesulfonate
PubChem CID141476659
Molecular FormulaC14H10F3NO4S
Molecular Weight345.30 g/mol
Exact Mass345.03
IUPAC Name[2-carbamoyl-5-(trifluoromethyl)phenyl] benzenesulfonate
SMILESNC(=O)c1ccc(C(F)(F)F)cc1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H10F3NO4S/c15-14(16,17)9-6-7-11(13(18)19)12(8-9)22-23(20,21)10-4-2-1-3-5-10/h1-8H,(H2,18,19)
InChIKeyZSAKYBIYSJRVAG-UHFFFAOYSA-N
XLogP2.57
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-carbamoyl-5-(trifluoromethyl)phenyl] benzenesulfonate?
The IUPAC name of [2-carbamoyl-5-(trifluoromethyl)phenyl] benzenesulfonate (CID 141476659) is [2-carbamoyl-5-(trifluoromethyl)phenyl] benzenesulfonate.
What is the SMILES notation for [2-carbamoyl-5-(trifluoromethyl)phenyl] benzenesulfonate?
The canonical SMILES for [2-carbamoyl-5-(trifluoromethyl)phenyl] benzenesulfonate is NC(=O)c1ccc(C(F)(F)F)cc1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [2-carbamoyl-5-(trifluoromethyl)phenyl] benzenesulfonate?
The InChIKey is ZSAKYBIYSJRVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO4S/c15-14(16,17)9-6-7-11(13(18)19)12(8-9)22-23(20,21)10-4-2-1-3-5-10/h1-8H,(H2,18,19).
What are the key properties of [2-carbamoyl-5-(trifluoromethyl)phenyl] benzenesulfonate?
[2-carbamoyl-5-(trifluoromethyl)phenyl] benzenesulfonate has a molecular weight of 345.30 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-carbamoyl-5-(trifluoromethyl)phenyl] benzenesulfonate is sourced from PubChem (CID 141476659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).