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

C24H15F9O4S — CID 126650592

IUPAC(2,3,4,5,6-pentafluorophenyl) (4S)-4-[2-(2-fluoroethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc2c(c1)OCC[C@H]2c1ccc(C(F)(F)F)cc1CCF
InChIInChI=1S/C24H15F9O4S/c25-7-5-11-9-12(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/h1-4,9-10,15H,5-8H2/t15-/m0/s1
InChIKeyGZBXLDZJMMIOBZ-HNNXBMFYSA-N
MW570.43 g/mol
LogP6.59
Rot. Bonds6

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) (4S)-4-[2-(2-fluoroethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate (PubChem CID 126650592) has the molecular formula C24H15F9O4S and a molecular weight of 570.43 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.

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
PubChem CID126650592
Molecular FormulaC24H15F9O4S
Molecular Weight570.43 g/mol
Exact Mass570.05
IUPAC Name(2,3,4,5,6-pentafluorophenyl) (4S)-4-[2-(2-fluoroethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc2c(c1)OCC[C@H]2c1ccc(C(F)(F)F)cc1CCF
InChIInChI=1S/C24H15F9O4S/c25-7-5-11-9-12(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/h1-4,9-10,15H,5-8H2/t15-/m0/s1
InChIKeyGZBXLDZJMMIOBZ-HNNXBMFYSA-N
XLogP6.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.43
LogP ≤ 56.59
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) (4S)-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 (CID 126650592) is (2,3,4,5,6-pentafluorophenyl) (4S)-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?
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 is 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?
The InChIKey is GZBXLDZJMMIOBZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H15F9O4S/c25-7-5-11-9-12(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/h1-4,9-10,15H,5-8H2/t15-/m0/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) (4S)-4-[2-(2-fluoroethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate has a molecular weight of 570.43 g/mol, XLogP of 6.59, 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) (4S)-4-[2-(2-fluoroethyl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonate is sourced from PubChem (CID 126650592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).