(2,3,4,5,6-pentafluorophenyl) (5R)-5-[2-bromo-4-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydronaphthalene-2-sulfonate

C23H13BrF8O4S — CID 118425551

IUPAC(2,3,4,5,6-pentafluorophenyl) (5R)-5-[2-bromo-4-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydronaphthalene-2-sulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc2c(c1)CCC[C@H]2Oc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C23H13BrF8O4S/c24-14-9-11(23(30,31)32)4-7-16(14)35-15-3-1-2-10-8-12(5-6-13(10)15)37(33,34)36-22-20(28)18(26)17(25)19(27)21(22)29/h4-9,15H,1-3H2/t15-/m1/s1
InChIKeyDYLJLNHXBBSZIJ-OAHLLOKOSA-N
MW617.31 g/mol
LogP7.39
Rot. Bonds5

About (2,3,4,5,6-pentafluorophenyl) (5R)-5-[2-bromo-4-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydronaphthalene-2-sulfonate

(2,3,4,5,6-pentafluorophenyl) (5R)-5-[2-bromo-4-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydronaphthalene-2-sulfonate (PubChem CID 118425551) has the molecular formula C23H13BrF8O4S and a molecular weight of 617.31 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (5R)-5-[2-bromo-4-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydronaphthalene-2-sulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) (5R)-5-[2-bromo-4-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydronaphthalene-2-sulfonate
PubChem CID118425551
Molecular FormulaC23H13BrF8O4S
Molecular Weight617.31 g/mol
Exact Mass615.96
IUPAC Name(2,3,4,5,6-pentafluorophenyl) (5R)-5-[2-bromo-4-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydronaphthalene-2-sulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc2c(c1)CCC[C@H]2Oc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C23H13BrF8O4S/c24-14-9-11(23(30,31)32)4-7-16(14)35-15-3-1-2-10-8-12(5-6-13(10)15)37(33,34)36-22-20(28)18(26)17(25)19(27)21(22)29/h4-9,15H,1-3H2/t15-/m1/s1
InChIKeyDYLJLNHXBBSZIJ-OAHLLOKOSA-N
XLogP7.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.31
LogP ≤ 57.39
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) (5R)-5-[2-bromo-4-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydronaphthalene-2-sulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (5R)-5-[2-bromo-4-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydronaphthalene-2-sulfonate (CID 118425551) is (2,3,4,5,6-pentafluorophenyl) (5R)-5-[2-bromo-4-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydronaphthalene-2-sulfonate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (5R)-5-[2-bromo-4-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydronaphthalene-2-sulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (5R)-5-[2-bromo-4-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydronaphthalene-2-sulfonate is O=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc2c(c1)CCC[C@H]2Oc1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (5R)-5-[2-bromo-4-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydronaphthalene-2-sulfonate?
The InChIKey is DYLJLNHXBBSZIJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H13BrF8O4S/c24-14-9-11(23(30,31)32)4-7-16(14)35-15-3-1-2-10-8-12(5-6-13(10)15)37(33,34)36-22-20(28)18(26)17(25)19(27)21(22)29/h4-9,15H,1-3H2/t15-/m1/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) (5R)-5-[2-bromo-4-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydronaphthalene-2-sulfonate?
(2,3,4,5,6-pentafluorophenyl) (5R)-5-[2-bromo-4-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydronaphthalene-2-sulfonate has a molecular weight of 617.31 g/mol, XLogP of 7.39, 5 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) (5R)-5-[2-bromo-4-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydronaphthalene-2-sulfonate is sourced from PubChem (CID 118425551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).