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

C25H18F8O4S — CID 126650124

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-[2-propyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate
SMILESCCCc1cc(C(F)(F)F)ccc1C1CCOc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21
InChIInChI=1S/C25H18F8O4S/c1-2-3-12-10-13(25(31,32)33)4-6-15(12)16-8-9-36-18-11-14(5-7-17(16)18)38(34,35)37-24-22(29)20(27)19(26)21(28)23(24)30/h4-7,10-11,16H,2-3,8-9H2,1H3
InChIKeyRWWSLNRCDGEDLK-UHFFFAOYSA-N
MW566.47 g/mol
LogP7.04
Rot. Bonds6

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

(2,3,4,5,6-pentafluorophenyl) 4-[2-propyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate (PubChem CID 126650124) has the molecular formula C25H18F8O4S and a molecular weight of 566.47 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-[2-propyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-[2-propyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate
PubChem CID126650124
Molecular FormulaC25H18F8O4S
Molecular Weight566.47 g/mol
Exact Mass566.08
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-[2-propyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate
SMILESCCCc1cc(C(F)(F)F)ccc1C1CCOc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21
InChIInChI=1S/C25H18F8O4S/c1-2-3-12-10-13(25(31,32)33)4-6-15(12)16-8-9-36-18-11-14(5-7-17(16)18)38(34,35)37-24-22(29)20(27)19(26)21(28)23(24)30/h4-7,10-11,16H,2-3,8-9H2,1H3
InChIKeyRWWSLNRCDGEDLK-UHFFFAOYSA-N
XLogP7.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.47
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-[2-propyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-[2-propyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate (CID 126650124) is (2,3,4,5,6-pentafluorophenyl) 4-[2-propyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-[2-propyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-[2-propyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate is CCCc1cc(C(F)(F)F)ccc1C1CCOc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-[2-propyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate?
The InChIKey is RWWSLNRCDGEDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F8O4S/c1-2-3-12-10-13(25(31,32)33)4-6-15(12)16-8-9-36-18-11-14(5-7-17(16)18)38(34,35)37-24-22(29)20(27)19(26)21(28)23(24)30/h4-7,10-11,16H,2-3,8-9H2,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-[2-propyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate?
(2,3,4,5,6-pentafluorophenyl) 4-[2-propyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate has a molecular weight of 566.47 g/mol, XLogP of 7.04, 6 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-propyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate is sourced from PubChem (CID 126650124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).