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

C26H19F9O4S — CID 142744237

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

(2,3,4,5,6-pentafluorophenyl) 4-[2-(4-fluorobutyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate (PubChem CID 142744237) has the molecular formula C26H19F9O4S and a molecular weight of 598.48 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-[2-(4-fluorobutyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 4-[2-(4-fluorobutyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate
• PubChem CID: 142744237
• Molecular Formula: C26H19F9O4S
• Molecular Weight: 598.48 g/mol
• Exact Mass: 598.09
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 4-[2-(4-fluorobutyl)-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)OCCC2c1ccc(C(F)(F)F)cc1CCCCF
• InChI: InChI=1S/C26H19F9O4S/c27-9-2-1-3-13-11-14(26(33,34)35)4-6-16(13)17-8-10-38-19-12-15(5-7-18(17)19)40(36,37)39-25-23(31)21(29)20(28)22(30)24(25)32/h4-7,11-12,17H,1-3,8-10H2
• InChIKey: PDAUODGRNAMMNP-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.48
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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) 4-[2-(4-fluorobutyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-[2-(4-fluorobutyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate (CID 142744237) is (2,3,4,5,6-pentafluorophenyl) 4-[2-(4-fluorobutyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate.

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

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-[2-(4-fluorobutyl)-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)OCCC2c1ccc(C(F)(F)F)cc1CCCCF.

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

The InChIKey is PDAUODGRNAMMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F9O4S/c27-9-2-1-3-13-11-14(26(33,34)35)4-6-16(13)17-8-10-38-19-12-15(5-7-18(17)19)40(36,37)39-25-23(31)21(29)20(28)22(30)24(25)32/h4-7,11-12,17H,1-3,8-10H2.

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

(2,3,4,5,6-pentafluorophenyl) 4-[2-(4-fluorobutyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate has a molecular weight of 598.48 g/mol, XLogP of 7.38, 8 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) 4-[2-(4-fluorobutyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate is sourced from PubChem (CID 142744237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).