cis-(1S,2S)-1-[[5-[5-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid

C19H13F5N2O5S2 — CID 59692834

About cis-(1S,2S)-1-[[5-[5-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid

cis-(1S,2S)-1-[[5-[5-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 59692834) has the molecular formula C19H13F5N2O5S2 and a molecular weight of 508.45 g/mol. Its IUPAC name is cis-(1S,2S)-1-[[5-[5-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,2S)-1-[[5-[5-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
• PubChem CID: 59692834
• Molecular Formula: C19H13F5N2O5S2
• Molecular Weight: 508.45 g/mol
• Exact Mass: 508.02
• IUPAC Name: cis-(1S,2S)-1-[[5-[5-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
• SMILES: O=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)C(F)(F)F)on3)s2)C[C@H]1c1ccccc1
• InChI: InChI=1S/C19H13F5N2O5S2/c20-18(21,19(22,23)24)14-8-12(25-31-14)13-6-7-15(32-13)33(29,30)26-17(16(27)28)9-11(17)10-4-2-1-3-5-10/h1-8,11,26H,9H2,(H,27,28)/t11-,17-/m0/s1
• InChIKey: YPFMXNNSDDPXMH-GTNSWQLSSA-N
• XLogP: 4.35
• TPSA: 109.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.45
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-1-[[5-[5-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?

The IUPAC name of cis-(1S,2S)-1-[[5-[5-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (CID 59692834) is cis-(1S,2S)-1-[[5-[5-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for cis-(1S,2S)-1-[[5-[5-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?

The canonical SMILES for cis-(1S,2S)-1-[[5-[5-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is O=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)C(F)(F)F)on3)s2)C[C@H]1c1ccccc1.

What is the InChIKey of cis-(1S,2S)-1-[[5-[5-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?

The InChIKey is YPFMXNNSDDPXMH-GTNSWQLSSA-N. The full InChI is InChI=1S/C19H13F5N2O5S2/c20-18(21,19(22,23)24)14-8-12(25-31-14)13-6-7-15(32-13)33(29,30)26-17(16(27)28)9-11(17)10-4-2-1-3-5-10/h1-8,11,26H,9H2,(H,27,28)/t11-,17-/m0/s1.

What are the key properties of cis-(1S,2S)-1-[[5-[5-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?

cis-(1S,2S)-1-[[5-[5-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 508.45 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2S)-1-[[5-[5-(1,1,2,2,2-pentafluoroethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).