(2,3,4,5,6-pentafluorophenyl) (4S)-4-[2-(2-fluoroethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate;(2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(2-fluoroethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate

C48H30F18O8S2 — CID 159788676

About (2,3,4,5,6-pentafluorophenyl) (4S)-4-[2-(2-fluoroethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate;(2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(2-fluoroethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate

(2,3,4,5,6-pentafluorophenyl) (4S)-4-[2-(2-fluoroethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate;(2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(2-fluoroethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate (PubChem CID 159788676) has the molecular formula C48H30F18O8S2 and a molecular weight of 1140.86 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (4S)-4-[2-(2-fluoroethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate;(2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(2-fluoroethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) (4S)-4-[2-(2-fluoroethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate;(2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(2-fluoroethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate
• PubChem CID: 159788676
• Molecular Formula: C48H30F18O8S2
• Molecular Weight: 1140.86 g/mol
• Exact Mass: 1140.11
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) (4S)-4-[2-(2-fluoroethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate;(2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(2-fluoroethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate
• SMILES: O=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1CCF.O=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc2c(c1)OCC[C@H]2c1ccc(C(F)(F)F)cc1CCF
• InChI: InChI=1S/2C24H15F9O4S/c2*25-7-5-11-9-12(24(31,32)33)1-3-14(11)15-6-8-36-17-10-13(2-4-16(15)17)38(34,35)37-23-21(29)19(27)18(26)20(28)22(23)30/h2*1-4,9-10,15H,5-8H2/t2*15-/m10/s1
• InChIKey: NIGZIQYDCBZIIY-ZWZQDMJTSA-N
• XLogP: 13.19
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1140.86
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (4S)-4-[2-(2-fluoroethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate;(2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(2-fluoroethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (4S)-4-[2-(2-fluoroethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate;(2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(2-fluoroethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate (CID 159788676) is (2,3,4,5,6-pentafluorophenyl) (4S)-4-[2-(2-fluoroethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate;(2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(2-fluoroethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (4S)-4-[2-(2-fluoroethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate;(2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(2-fluoroethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (4S)-4-[2-(2-fluoroethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate;(2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(2-fluoroethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate is O=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1CCF.O=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc2c(c1)OCC[C@H]2c1ccc(C(F)(F)F)cc1CCF.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (4S)-4-[2-(2-fluoroethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate;(2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(2-fluoroethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate?

The InChIKey is NIGZIQYDCBZIIY-ZWZQDMJTSA-N. The full InChI is InChI=1S/2C24H15F9O4S/c2*25-7-5-11-9-12(24(31,32)33)1-3-14(11)15-6-8-36-17-10-13(2-4-16(15)17)38(34,35)37-23-21(29)19(27)18(26)20(28)22(23)30/h2*1-4,9-10,15H,5-8H2/t2*15-/m10/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) (4S)-4-[2-(2-fluoroethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate;(2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(2-fluoroethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate?

(2,3,4,5,6-pentafluorophenyl) (4S)-4-[2-(2-fluoroethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate;(2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(2-fluoroethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate has a molecular weight of 1140.86 g/mol, XLogP of 13.19, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) (4S)-4-[2-(2-fluoroethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate;(2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(2-fluoroethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate is sourced from PubChem (CID 159788676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).