(2,3,4,5,6-pentafluorophenyl) 1-[2-(1,3-oxazol-2-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonate

C25H13F8NO4S — CID 135331488

IUPAC(2,3,4,5,6-pentafluorophenyl) 1-[2-(1,3-oxazol-2-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc2c(c1)CCC2c1ccc(C(F)(F)F)cc1-c1ncco1
InChIInChI=1S/C25H13F8NO4S/c26-18-19(27)21(29)23(22(30)20(18)28)38-39(35,36)13-3-6-14-11(9-13)1-4-15(14)16-5-2-12(25(31,32)33)10-17(16)24-34-7-8-37-24/h2-3,5-10,15H,1,4H2
InChIKeyAYHJNHISAUKYLY-UHFFFAOYSA-N
MW575.43 g/mol
LogP6.90
Rot. Bonds5

About (2,3,4,5,6-pentafluorophenyl) 1-[2-(1,3-oxazol-2-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonate

(2,3,4,5,6-pentafluorophenyl) 1-[2-(1,3-oxazol-2-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonate (PubChem CID 135331488) has the molecular formula C25H13F8NO4S and a molecular weight of 575.43 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 1-[2-(1,3-oxazol-2-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 1-[2-(1,3-oxazol-2-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonate
PubChem CID135331488
Molecular FormulaC25H13F8NO4S
Molecular Weight575.43 g/mol
Exact Mass575.04
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 1-[2-(1,3-oxazol-2-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc2c(c1)CCC2c1ccc(C(F)(F)F)cc1-c1ncco1
InChIInChI=1S/C25H13F8NO4S/c26-18-19(27)21(29)23(22(30)20(18)28)38-39(35,36)13-3-6-14-11(9-13)1-4-15(14)16-5-2-12(25(31,32)33)10-17(16)24-34-7-8-37-24/h2-3,5-10,15H,1,4H2
InChIKeyAYHJNHISAUKYLY-UHFFFAOYSA-N
XLogP6.90
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.43
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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) 1-[2-(1,3-oxazol-2-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 1-[2-(1,3-oxazol-2-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonate (CID 135331488) is (2,3,4,5,6-pentafluorophenyl) 1-[2-(1,3-oxazol-2-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 1-[2-(1,3-oxazol-2-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 1-[2-(1,3-oxazol-2-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonate is O=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc2c(c1)CCC2c1ccc(C(F)(F)F)cc1-c1ncco1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 1-[2-(1,3-oxazol-2-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonate?
The InChIKey is AYHJNHISAUKYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13F8NO4S/c26-18-19(27)21(29)23(22(30)20(18)28)38-39(35,36)13-3-6-14-11(9-13)1-4-15(14)16-5-2-12(25(31,32)33)10-17(16)24-34-7-8-37-24/h2-3,5-10,15H,1,4H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 1-[2-(1,3-oxazol-2-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonate?
(2,3,4,5,6-pentafluorophenyl) 1-[2-(1,3-oxazol-2-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonate has a molecular weight of 575.43 g/mol, XLogP of 6.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 1-[2-(1,3-oxazol-2-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene-5-sulfonate is sourced from PubChem (CID 135331488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).