[3,5-bis(trifluoromethyl)phenyl] 5-(2-acetamidoethyl)thiophene-2-sulfonate

C16H13F6NO4S2 — CID 60561100

IUPAC[3,5-bis(trifluoromethyl)phenyl] 5-(2-acetamidoethyl)thiophene-2-sulfonate
SMILESCC(=O)NCCc1ccc(S(=O)(=O)Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)s1
InChIInChI=1S/C16H13F6NO4S2/c1-9(24)23-5-4-13-2-3-14(28-13)29(25,26)27-12-7-10(15(17,18)19)6-11(8-12)16(20,21)22/h2-3,6-8H,4-5H2,1H3,(H,23,24)
InChIKeyARBFIIMXTKTDOQ-UHFFFAOYSA-N
MW461.41 g/mol
LogP4.23
Rot. Bonds6

About [3,5-bis(trifluoromethyl)phenyl] 5-(2-acetamidoethyl)thiophene-2-sulfonate

[3,5-bis(trifluoromethyl)phenyl] 5-(2-acetamidoethyl)thiophene-2-sulfonate (PubChem CID 60561100) has the molecular formula C16H13F6NO4S2 and a molecular weight of 461.41 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl] 5-(2-acetamidoethyl)thiophene-2-sulfonate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl] 5-(2-acetamidoethyl)thiophene-2-sulfonate
PubChem CID60561100
Molecular FormulaC16H13F6NO4S2
Molecular Weight461.41 g/mol
Exact Mass461.02
IUPAC Name[3,5-bis(trifluoromethyl)phenyl] 5-(2-acetamidoethyl)thiophene-2-sulfonate
SMILESCC(=O)NCCc1ccc(S(=O)(=O)Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)s1
InChIInChI=1S/C16H13F6NO4S2/c1-9(24)23-5-4-13-2-3-14(28-13)29(25,26)27-12-7-10(15(17,18)19)6-11(8-12)16(20,21)22/h2-3,6-8H,4-5H2,1H3,(H,23,24)
InChIKeyARBFIIMXTKTDOQ-UHFFFAOYSA-N
XLogP4.23
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.41
LogP ≤ 54.23
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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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl] 5-(2-acetamidoethyl)thiophene-2-sulfonate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl] 5-(2-acetamidoethyl)thiophene-2-sulfonate (CID 60561100) is [3,5-bis(trifluoromethyl)phenyl] 5-(2-acetamidoethyl)thiophene-2-sulfonate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl] 5-(2-acetamidoethyl)thiophene-2-sulfonate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl] 5-(2-acetamidoethyl)thiophene-2-sulfonate is CC(=O)NCCc1ccc(S(=O)(=O)Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)s1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl] 5-(2-acetamidoethyl)thiophene-2-sulfonate?
The InChIKey is ARBFIIMXTKTDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F6NO4S2/c1-9(24)23-5-4-13-2-3-14(28-13)29(25,26)27-12-7-10(15(17,18)19)6-11(8-12)16(20,21)22/h2-3,6-8H,4-5H2,1H3,(H,23,24).
What are the key properties of [3,5-bis(trifluoromethyl)phenyl] 5-(2-acetamidoethyl)thiophene-2-sulfonate?
[3,5-bis(trifluoromethyl)phenyl] 5-(2-acetamidoethyl)thiophene-2-sulfonate has a molecular weight of 461.41 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl] 5-(2-acetamidoethyl)thiophene-2-sulfonate is sourced from PubChem (CID 60561100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).