(2-carbamoylphenyl) 3-(trifluoromethyl)benzenesulfonate

C14H10F3NO4S — CID 51170094

IUPAC(2-carbamoylphenyl) 3-(trifluoromethyl)benzenesulfonate
SMILESNC(=O)c1ccccc1OS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H10F3NO4S/c15-14(16,17)9-4-3-5-10(8-9)23(20,21)22-12-7-2-1-6-11(12)13(18)19/h1-8H,(H2,18,19)
InChIKeySXFKPXMXLQGNKQ-UHFFFAOYSA-N
MW345.30 g/mol
LogP2.57
Rot. Bonds4

About (2-carbamoylphenyl) 3-(trifluoromethyl)benzenesulfonate

(2-carbamoylphenyl) 3-(trifluoromethyl)benzenesulfonate (PubChem CID 51170094) has the molecular formula C14H10F3NO4S and a molecular weight of 345.30 g/mol. Its IUPAC name is (2-carbamoylphenyl) 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name(2-carbamoylphenyl) 3-(trifluoromethyl)benzenesulfonate
PubChem CID51170094
Molecular FormulaC14H10F3NO4S
Molecular Weight345.30 g/mol
Exact Mass345.03
IUPAC Name(2-carbamoylphenyl) 3-(trifluoromethyl)benzenesulfonate
SMILESNC(=O)c1ccccc1OS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H10F3NO4S/c15-14(16,17)9-4-3-5-10(8-9)23(20,21)22-12-7-2-1-6-11(12)13(18)19/h1-8H,(H2,18,19)
InChIKeySXFKPXMXLQGNKQ-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-carbamoylphenyl) 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of (2-carbamoylphenyl) 3-(trifluoromethyl)benzenesulfonate (CID 51170094) is (2-carbamoylphenyl) 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for (2-carbamoylphenyl) 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for (2-carbamoylphenyl) 3-(trifluoromethyl)benzenesulfonate is NC(=O)c1ccccc1OS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2-carbamoylphenyl) 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is SXFKPXMXLQGNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO4S/c15-14(16,17)9-4-3-5-10(8-9)23(20,21)22-12-7-2-1-6-11(12)13(18)19/h1-8H,(H2,18,19).
What are the key properties of (2-carbamoylphenyl) 3-(trifluoromethyl)benzenesulfonate?
(2-carbamoylphenyl) 3-(trifluoromethyl)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-carbamoylphenyl) 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 51170094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).