[3-(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate

C14H12F3NO4S2 — CID 30963385

IUPAC[3-(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate
SMILESCC(=O)NCc1ccc(S(=O)(=O)Oc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C14H12F3NO4S2/c1-9(19)18-8-12-5-6-13(23-12)24(20,21)22-11-4-2-3-10(7-11)14(15,16)17/h2-7H,8H2,1H3,(H,18,19)
InChIKeyAZVNTWZDVBGXCH-UHFFFAOYSA-N
MW379.38 g/mol
LogP3.17
Rot. Bonds5

About [3-(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate

[3-(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate (PubChem CID 30963385) has the molecular formula C14H12F3NO4S2 and a molecular weight of 379.38 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate
PubChem CID30963385
Molecular FormulaC14H12F3NO4S2
Molecular Weight379.38 g/mol
Exact Mass379.02
IUPAC Name[3-(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate
SMILESCC(=O)NCc1ccc(S(=O)(=O)Oc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C14H12F3NO4S2/c1-9(19)18-8-12-5-6-13(23-12)24(20,21)22-11-4-2-3-10(7-11)14(15,16)17/h2-7H,8H2,1H3,(H,18,19)
InChIKeyAZVNTWZDVBGXCH-UHFFFAOYSA-N
XLogP3.17
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 53.17
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-(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate?
The IUPAC name of [3-(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate (CID 30963385) is [3-(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate is CC(=O)NCc1ccc(S(=O)(=O)Oc2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of [3-(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate?
The InChIKey is AZVNTWZDVBGXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO4S2/c1-9(19)18-8-12-5-6-13(23-12)24(20,21)22-11-4-2-3-10(7-11)14(15,16)17/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of [3-(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate?
[3-(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate has a molecular weight of 379.38 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate is sourced from PubChem (CID 30963385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).