2,2,3,3-tetrafluoropropyl 5-[(1S)-1-acetamidoethyl]thiophene-2-sulfonate

C11H13F4NO4S2 — CID 97020884

IUPAC2,2,3,3-tetrafluoropropyl 5-[(1S)-1-acetamidoethyl]thiophene-2-sulfonate
SMILESCC(=O)N[C@@H](C)c1ccc(S(=O)(=O)OCC(F)(F)C(F)F)s1
InChIInChI=1S/C11H13F4NO4S2/c1-6(16-7(2)17)8-3-4-9(21-8)22(18,19)20-5-11(14,15)10(12)13/h3-4,6,10H,5H2,1-2H3,(H,16,17)/t6-/m0/s1
InChIKeyBKJCKGJKSJCIGF-LURJTMIESA-N
MW363.35 g/mol
LogP2.55
Rot. Bonds7

About 2,2,3,3-tetrafluoropropyl 5-[(1S)-1-acetamidoethyl]thiophene-2-sulfonate

2,2,3,3-tetrafluoropropyl 5-[(1S)-1-acetamidoethyl]thiophene-2-sulfonate (PubChem CID 97020884) has the molecular formula C11H13F4NO4S2 and a molecular weight of 363.35 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl 5-[(1S)-1-acetamidoethyl]thiophene-2-sulfonate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl 5-[(1S)-1-acetamidoethyl]thiophene-2-sulfonate
PubChem CID97020884
Molecular FormulaC11H13F4NO4S2
Molecular Weight363.35 g/mol
Exact Mass363.02
IUPAC Name2,2,3,3-tetrafluoropropyl 5-[(1S)-1-acetamidoethyl]thiophene-2-sulfonate
SMILESCC(=O)N[C@@H](C)c1ccc(S(=O)(=O)OCC(F)(F)C(F)F)s1
InChIInChI=1S/C11H13F4NO4S2/c1-6(16-7(2)17)8-3-4-9(21-8)22(18,19)20-5-11(14,15)10(12)13/h3-4,6,10H,5H2,1-2H3,(H,16,17)/t6-/m0/s1
InChIKeyBKJCKGJKSJCIGF-LURJTMIESA-N
XLogP2.55
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoropropyl 5-[(1S)-1-acetamidoethyl]thiophene-2-sulfonate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl 5-[(1S)-1-acetamidoethyl]thiophene-2-sulfonate (CID 97020884) is 2,2,3,3-tetrafluoropropyl 5-[(1S)-1-acetamidoethyl]thiophene-2-sulfonate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl 5-[(1S)-1-acetamidoethyl]thiophene-2-sulfonate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl 5-[(1S)-1-acetamidoethyl]thiophene-2-sulfonate is CC(=O)N[C@@H](C)c1ccc(S(=O)(=O)OCC(F)(F)C(F)F)s1.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl 5-[(1S)-1-acetamidoethyl]thiophene-2-sulfonate?
The InChIKey is BKJCKGJKSJCIGF-LURJTMIESA-N. The full InChI is InChI=1S/C11H13F4NO4S2/c1-6(16-7(2)17)8-3-4-9(21-8)22(18,19)20-5-11(14,15)10(12)13/h3-4,6,10H,5H2,1-2H3,(H,16,17)/t6-/m0/s1.
What are the key properties of 2,2,3,3-tetrafluoropropyl 5-[(1S)-1-acetamidoethyl]thiophene-2-sulfonate?
2,2,3,3-tetrafluoropropyl 5-[(1S)-1-acetamidoethyl]thiophene-2-sulfonate has a molecular weight of 363.35 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoropropyl 5-[(1S)-1-acetamidoethyl]thiophene-2-sulfonate is sourced from PubChem (CID 97020884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).