2,2,2-trifluoroethyl 5-(2-acetamidoethyl)thiophene-2-sulfonate

C10H12F3NO4S2 — CID 47358718

IUPAC2,2,2-trifluoroethyl 5-(2-acetamidoethyl)thiophene-2-sulfonate
SMILESCC(=O)NCCc1ccc(S(=O)(=O)OCC(F)(F)F)s1
InChIInChI=1S/C10H12F3NO4S2/c1-7(15)14-5-4-8-2-3-9(19-8)20(16,17)18-6-10(11,12)13/h2-3H,4-6H2,1H3,(H,14,15)
InChIKeyVBGWOUPKGMWCCK-UHFFFAOYSA-N
MW331.34 g/mol
LogP1.69
Rot. Bonds6

About 2,2,2-trifluoroethyl 5-(2-acetamidoethyl)thiophene-2-sulfonate

2,2,2-trifluoroethyl 5-(2-acetamidoethyl)thiophene-2-sulfonate (PubChem CID 47358718) has the molecular formula C10H12F3NO4S2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 5-(2-acetamidoethyl)thiophene-2-sulfonate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 5-(2-acetamidoethyl)thiophene-2-sulfonate
PubChem CID47358718
Molecular FormulaC10H12F3NO4S2
Molecular Weight331.34 g/mol
Exact Mass331.02
IUPAC Name2,2,2-trifluoroethyl 5-(2-acetamidoethyl)thiophene-2-sulfonate
SMILESCC(=O)NCCc1ccc(S(=O)(=O)OCC(F)(F)F)s1
InChIInChI=1S/C10H12F3NO4S2/c1-7(15)14-5-4-8-2-3-9(19-8)20(16,17)18-6-10(11,12)13/h2-3H,4-6H2,1H3,(H,14,15)
InChIKeyVBGWOUPKGMWCCK-UHFFFAOYSA-N
XLogP1.69
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 51.69
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

N-[2-(4-Fluorobenzenesulfonyl)-2-(thiophen-2-YL)ethyl]acetamide
CID 22581612
N-[2-(5-sulfamoylthiophen-2-yl)ethyl]acetamide
CID 43133893
N-[2-[5-[methyl(pentan-3-yl)sulfamoyl]thiophen-2-yl]ethyl]acetamide
CID 47068796
N-[2-[5-[2-methylpropyl(propan-2-yl)sulfamoyl]thiophen-2-yl]ethyl]acetamide
CID 47068801
N-[2-[5-[butan-2-yl(methyl)sulfamoyl]thiophen-2-yl]ethyl]acetamide
CID 51108780
2,2,2-trifluoro-N-[2-(thiophen-2-yl)ethyl]acetamide
CID 57130484
5-(2-(2,2-Dimethylpropanamido)ethyl)thiophene-2-sulfonyl chloride
CID 24688786
5-[2-(3-Methylbutanamido)ethyl]thiophene-2-sulfonyl chloride
CID 24688936
5-(1-Acetamidoethyl)thiophene-2-sulfonyl chloride
CID 24689365
methyl N-(2-(5-(chlorosulfonyl)thiophen-2-yl)ethyl)carbamate
CID 75524953
2-ethylsulfonyl-N-(2-thiophen-2-ylethyl)acetamide
CID 47207166
2,2,3,3-tetrafluoropropyl 5-[(1S)-1-acetamidoethyl]thiophene-2-sulfonate
CID 97020884

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 5-(2-acetamidoethyl)thiophene-2-sulfonate?
The IUPAC name of 2,2,2-trifluoroethyl 5-(2-acetamidoethyl)thiophene-2-sulfonate (CID 47358718) is 2,2,2-trifluoroethyl 5-(2-acetamidoethyl)thiophene-2-sulfonate.
What is the SMILES notation for 2,2,2-trifluoroethyl 5-(2-acetamidoethyl)thiophene-2-sulfonate?
The canonical SMILES for 2,2,2-trifluoroethyl 5-(2-acetamidoethyl)thiophene-2-sulfonate is CC(=O)NCCc1ccc(S(=O)(=O)OCC(F)(F)F)s1.
What is the InChIKey of 2,2,2-trifluoroethyl 5-(2-acetamidoethyl)thiophene-2-sulfonate?
The InChIKey is VBGWOUPKGMWCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO4S2/c1-7(15)14-5-4-8-2-3-9(19-8)20(16,17)18-6-10(11,12)13/h2-3H,4-6H2,1H3,(H,14,15).
What are the key properties of 2,2,2-trifluoroethyl 5-(2-acetamidoethyl)thiophene-2-sulfonate?
2,2,2-trifluoroethyl 5-(2-acetamidoethyl)thiophene-2-sulfonate has a molecular weight of 331.34 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 5-(2-acetamidoethyl)thiophene-2-sulfonate is sourced from PubChem (CID 47358718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).