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

C15H11F6NO4S2 — CID 39795235

IUPAC[3,5-bis(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate
SMILESCC(=O)NCc1ccc(S(=O)(=O)Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)s1
InChIInChI=1S/C15H11F6NO4S2/c1-8(23)22-7-12-2-3-13(27-12)28(24,25)26-11-5-9(14(16,17)18)4-10(6-11)15(19,20)21/h2-6H,7H2,1H3,(H,22,23)
InChIKeySORSZACKTWMKGX-UHFFFAOYSA-N
MW447.38 g/mol
LogP4.19
Rot. Bonds5

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

[3,5-bis(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate (PubChem CID 39795235) has the molecular formula C15H11F6NO4S2 and a molecular weight of 447.38 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate
PubChem CID39795235
Molecular FormulaC15H11F6NO4S2
Molecular Weight447.38 g/mol
Exact Mass447.00
IUPAC Name[3,5-bis(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate
SMILESCC(=O)NCc1ccc(S(=O)(=O)Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)s1
InChIInChI=1S/C15H11F6NO4S2/c1-8(23)22-7-12-2-3-13(27-12)28(24,25)26-11-5-9(14(16,17)18)4-10(6-11)15(19,20)21/h2-6H,7H2,1H3,(H,22,23)
InChIKeySORSZACKTWMKGX-UHFFFAOYSA-N
XLogP4.19
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.38
LogP ≤ 54.19
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-(acetamidomethyl)thiophene-2-sulfonate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate (CID 39795235) is [3,5-bis(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate is CC(=O)NCc1ccc(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-(acetamidomethyl)thiophene-2-sulfonate?
The InChIKey is SORSZACKTWMKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F6NO4S2/c1-8(23)22-7-12-2-3-13(27-12)28(24,25)26-11-5-9(14(16,17)18)4-10(6-11)15(19,20)21/h2-6H,7H2,1H3,(H,22,23).
What are the key properties of [3,5-bis(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate?
[3,5-bis(trifluoromethyl)phenyl] 5-(acetamidomethyl)thiophene-2-sulfonate has a molecular weight of 447.38 g/mol, XLogP of 4.19, 5 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-(acetamidomethyl)thiophene-2-sulfonate is sourced from PubChem (CID 39795235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).