(E)-3-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid

C16H12F3NO4S — CID 2345510

IUPAC(E)-3-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H12F3NO4S/c17-16(18,19)12-2-1-3-13(10-12)20-25(23,24)14-7-4-11(5-8-14)6-9-15(21)22/h1-10,20H,(H,21,22)/b9-6+
InChIKeyIZEATXHGLJMWIR-RMKNXTFCSA-N
MW371.34 g/mol
LogP3.60
Rot. Bonds5

About (E)-3-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid

(E)-3-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid (PubChem CID 2345510) has the molecular formula C16H12F3NO4S and a molecular weight of 371.34 g/mol. Its IUPAC name is (E)-3-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid
PubChem CID2345510
Molecular FormulaC16H12F3NO4S
Molecular Weight371.34 g/mol
Exact Mass371.04
IUPAC Name(E)-3-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H12F3NO4S/c17-16(18,19)12-2-1-3-13(10-12)20-25(23,24)14-7-4-11(5-8-14)6-9-15(21)22/h1-10,20H,(H,21,22)/b9-6+
InChIKeyIZEATXHGLJMWIR-RMKNXTFCSA-N
XLogP3.60
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid (CID 2345510) is (E)-3-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of (E)-3-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid?
The InChIKey is IZEATXHGLJMWIR-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H12F3NO4S/c17-16(18,19)12-2-1-3-13(10-12)20-25(23,24)14-7-4-11(5-8-14)6-9-15(21)22/h1-10,20H,(H,21,22)/b9-6+.
What are the key properties of (E)-3-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid has a molecular weight of 371.34 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 2345510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).