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

C25H16F10O3S — CID 126668791

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

(2,3,4,5,6-pentafluorophenyl) 4-[2-(3,3-difluoropropyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfinate (PubChem CID 126668791) has the molecular formula C25H16F10O3S and a molecular weight of 586.45 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-[2-(3,3-difluoropropyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfinate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 4-[2-(3,3-difluoropropyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfinate
• PubChem CID: 126668791
• Molecular Formula: C25H16F10O3S
• Molecular Weight: 586.45 g/mol
• Exact Mass: 586.07
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 4-[2-(3,3-difluoropropyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfinate
• SMILES: O=S(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc2c(c1)OCCC2c1ccc(C(F)(F)F)cc1CCC(F)F
• InChI: InChI=1S/C25H16F10O3S/c26-18(27)6-1-11-9-12(25(33,34)35)2-4-14(11)15-7-8-37-17-10-13(3-5-16(15)17)39(36)38-24-22(31)20(29)19(28)21(30)23(24)32/h2-5,9-10,15,18H,1,6-8H2
• InChIKey: ZMXHLEGBALSOGM-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.45
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-[2-(3,3-difluoropropyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfinate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-[2-(3,3-difluoropropyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfinate (CID 126668791) is (2,3,4,5,6-pentafluorophenyl) 4-[2-(3,3-difluoropropyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfinate.

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

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-[2-(3,3-difluoropropyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfinate is O=S(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc2c(c1)OCCC2c1ccc(C(F)(F)F)cc1CCC(F)F.

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

The InChIKey is ZMXHLEGBALSOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F10O3S/c26-18(27)6-1-11-9-12(25(33,34)35)2-4-14(11)15-7-8-37-17-10-13(3-5-16(15)17)39(36)38-24-22(31)20(29)19(28)21(30)23(24)32/h2-5,9-10,15,18H,1,6-8H2.

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

(2,3,4,5,6-pentafluorophenyl) 4-[2-(3,3-difluoropropyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfinate has a molecular weight of 586.45 g/mol, XLogP of 7.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 4-[2-(3,3-difluoropropyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfinate is sourced from PubChem (CID 126668791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).