5-[1-(3,3,3-trifluoropropanoylamino)ethyl]thiophene-2-sulfonyl chloride

C9H9ClF3NO3S2 — CID 43097519

IUPAC5-[1-(3,3,3-trifluoropropanoylamino)ethyl]thiophene-2-sulfonyl chloride
SMILESCC(NC(=O)CC(F)(F)F)c1ccc(S(=O)(=O)Cl)s1
InChIInChI=1S/C9H9ClF3NO3S2/c1-5(14-7(15)4-9(11,12)13)6-2-3-8(18-6)19(10,16)17/h2-3,5H,4H2,1H3,(H,14,15)
InChIKeyJSVKSHHZIAGTKB-UHFFFAOYSA-N
MW335.76 g/mol
LogP2.81
Rot. Bonds4

About 5-[1-(3,3,3-trifluoropropanoylamino)ethyl]thiophene-2-sulfonyl chloride

5-[1-(3,3,3-trifluoropropanoylamino)ethyl]thiophene-2-sulfonyl chloride (PubChem CID 43097519) has the molecular formula C9H9ClF3NO3S2 and a molecular weight of 335.76 g/mol. Its IUPAC name is 5-[1-(3,3,3-trifluoropropanoylamino)ethyl]thiophene-2-sulfonyl chloride.

Molecular Properties

Compound Name5-[1-(3,3,3-trifluoropropanoylamino)ethyl]thiophene-2-sulfonyl chloride
PubChem CID43097519
Molecular FormulaC9H9ClF3NO3S2
Molecular Weight335.76 g/mol
Exact Mass334.97
IUPAC Name5-[1-(3,3,3-trifluoropropanoylamino)ethyl]thiophene-2-sulfonyl chloride
SMILESCC(NC(=O)CC(F)(F)F)c1ccc(S(=O)(=O)Cl)s1
InChIInChI=1S/C9H9ClF3NO3S2/c1-5(14-7(15)4-9(11,12)13)6-2-3-8(18-6)19(10,16)17/h2-3,5H,4H2,1H3,(H,14,15)
InChIKeyJSVKSHHZIAGTKB-UHFFFAOYSA-N
XLogP2.81
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.76
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,3,3-trifluoropropanoylamino)ethyl]thiophene-2-sulfonyl chloride?
The IUPAC name of 5-[1-(3,3,3-trifluoropropanoylamino)ethyl]thiophene-2-sulfonyl chloride (CID 43097519) is 5-[1-(3,3,3-trifluoropropanoylamino)ethyl]thiophene-2-sulfonyl chloride.
What is the SMILES notation for 5-[1-(3,3,3-trifluoropropanoylamino)ethyl]thiophene-2-sulfonyl chloride?
The canonical SMILES for 5-[1-(3,3,3-trifluoropropanoylamino)ethyl]thiophene-2-sulfonyl chloride is CC(NC(=O)CC(F)(F)F)c1ccc(S(=O)(=O)Cl)s1.
What is the InChIKey of 5-[1-(3,3,3-trifluoropropanoylamino)ethyl]thiophene-2-sulfonyl chloride?
The InChIKey is JSVKSHHZIAGTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3NO3S2/c1-5(14-7(15)4-9(11,12)13)6-2-3-8(18-6)19(10,16)17/h2-3,5H,4H2,1H3,(H,14,15).
What are the key properties of 5-[1-(3,3,3-trifluoropropanoylamino)ethyl]thiophene-2-sulfonyl chloride?
5-[1-(3,3,3-trifluoropropanoylamino)ethyl]thiophene-2-sulfonyl chloride has a molecular weight of 335.76 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,3,3-trifluoropropanoylamino)ethyl]thiophene-2-sulfonyl chloride is sourced from PubChem (CID 43097519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).