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

C25H17F9O4S — CID 126668947

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

(2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(3-fluoropropyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate (PubChem CID 126668947) has the molecular formula C25H17F9O4S and a molecular weight of 584.46 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(3-fluoropropyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(3-fluoropropyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate
• PubChem CID: 126668947
• Molecular Formula: C25H17F9O4S
• Molecular Weight: 584.46 g/mol
• Exact Mass: 584.07
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(3-fluoropropyl)-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)cc1CCCF
• InChI: InChI=1S/C25H17F9O4S/c26-8-1-2-12-10-13(25(32,33)34)3-5-15(12)16-7-9-37-18-11-14(4-6-17(16)18)39(35,36)38-24-22(30)20(28)19(27)21(29)23(24)31/h3-6,10-11,16H,1-2,7-9H2/t16-/m1/s1
• InChIKey: ZDNIXNKQYGWVHX-MRXNPFEDSA-N
• XLogP: 6.99
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.46
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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) (4R)-4-[2-(3-fluoropropyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(3-fluoropropyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate (CID 126668947) is (2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(3-fluoropropyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate.

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

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(3-fluoropropyl)-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)cc1CCCF.

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

The InChIKey is ZDNIXNKQYGWVHX-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H17F9O4S/c26-8-1-2-12-10-13(25(32,33)34)3-5-15(12)16-7-9-37-18-11-14(4-6-17(16)18)39(35,36)38-24-22(30)20(28)19(27)21(29)23(24)31/h3-6,10-11,16H,1-2,7-9H2/t16-/m1/s1.

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

(2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(3-fluoropropyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate has a molecular weight of 584.46 g/mol, XLogP of 6.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) (4R)-4-[2-(3-fluoropropyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate is sourced from PubChem (CID 126668947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).