[2-(trifluoromethyl)phenyl] 5-(2-acetamidoethyl)thiophene-2-sulfonate

C15H14F3NO4S2 — CID 60561043

IUPAC[2-(trifluoromethyl)phenyl] 5-(2-acetamidoethyl)thiophene-2-sulfonate
SMILESCC(=O)NCCc1ccc(S(=O)(=O)Oc2ccccc2C(F)(F)F)s1
InChIInChI=1S/C15H14F3NO4S2/c1-10(20)19-9-8-11-6-7-14(24-11)25(21,22)23-13-5-3-2-4-12(13)15(16,17)18/h2-7H,8-9H2,1H3,(H,19,20)
InChIKeyKWYAQPXXONYIDG-UHFFFAOYSA-N
MW393.41 g/mol
LogP3.21
Rot. Bonds6

About [2-(trifluoromethyl)phenyl] 5-(2-acetamidoethyl)thiophene-2-sulfonate

[2-(trifluoromethyl)phenyl] 5-(2-acetamidoethyl)thiophene-2-sulfonate (PubChem CID 60561043) has the molecular formula C15H14F3NO4S2 and a molecular weight of 393.41 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl] 5-(2-acetamidoethyl)thiophene-2-sulfonate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl] 5-(2-acetamidoethyl)thiophene-2-sulfonate
PubChem CID60561043
Molecular FormulaC15H14F3NO4S2
Molecular Weight393.41 g/mol
Exact Mass393.03
IUPAC Name[2-(trifluoromethyl)phenyl] 5-(2-acetamidoethyl)thiophene-2-sulfonate
SMILESCC(=O)NCCc1ccc(S(=O)(=O)Oc2ccccc2C(F)(F)F)s1
InChIInChI=1S/C15H14F3NO4S2/c1-10(20)19-9-8-11-6-7-14(24-11)25(21,22)23-13-5-3-2-4-12(13)15(16,17)18/h2-7H,8-9H2,1H3,(H,19,20)
InChIKeyKWYAQPXXONYIDG-UHFFFAOYSA-N
XLogP3.21
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-Acetamidoethyl)-1-benzothiophen-5-yl] trifluoromethanesulfonate
CID 18360698
[2-Methyl-4-[4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]sulfonylphenyl] trifluoromethanesulfonate
CID 88007666
2-[methyl(thiophen-2-ylsulfonyl)amino]-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 18132658
[3-(Trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate
CID 30963385
(3,4-Difluorophenyl) 5-(acetamidomethyl)thiophene-2-sulfonate
CID 30963855
N-[[5-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]sulfamoyl]thiophen-2-yl]methyl]acetamide
CID 31821739
[3,5-Bis(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate
CID 39795235
[2-(Trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate
CID 52549969
(2-Fluorophenyl) 5-(acetamidomethyl)thiophene-2-sulfonate
CID 60516650
(3-Fluorophenyl) 5-(acetamidomethyl)thiophene-2-sulfonate
CID 60516726
[3,5-Bis(trifluoromethyl)phenyl] 5-(2-acetamidoethyl)thiophene-2-sulfonate
CID 60561100
(3,4-Difluorophenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate
CID 60561132

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl] 5-(2-acetamidoethyl)thiophene-2-sulfonate?
The IUPAC name of [2-(trifluoromethyl)phenyl] 5-(2-acetamidoethyl)thiophene-2-sulfonate (CID 60561043) is [2-(trifluoromethyl)phenyl] 5-(2-acetamidoethyl)thiophene-2-sulfonate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl] 5-(2-acetamidoethyl)thiophene-2-sulfonate?
The canonical SMILES for [2-(trifluoromethyl)phenyl] 5-(2-acetamidoethyl)thiophene-2-sulfonate is CC(=O)NCCc1ccc(S(=O)(=O)Oc2ccccc2C(F)(F)F)s1.
What is the InChIKey of [2-(trifluoromethyl)phenyl] 5-(2-acetamidoethyl)thiophene-2-sulfonate?
The InChIKey is KWYAQPXXONYIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO4S2/c1-10(20)19-9-8-11-6-7-14(24-11)25(21,22)23-13-5-3-2-4-12(13)15(16,17)18/h2-7H,8-9H2,1H3,(H,19,20).
What are the key properties of [2-(trifluoromethyl)phenyl] 5-(2-acetamidoethyl)thiophene-2-sulfonate?
[2-(trifluoromethyl)phenyl] 5-(2-acetamidoethyl)thiophene-2-sulfonate has a molecular weight of 393.41 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl] 5-(2-acetamidoethyl)thiophene-2-sulfonate is sourced from PubChem (CID 60561043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).