2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxy-1,2,3,4,4a,8a-hexahydronaphthalene-1-carbonyl]oxybenzenesulfonate

C24H14Br3F4O7S- — CID 176596763

IUPAC2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxy-1,2,3,4,4a,8a-hexahydronaphthalene-1-carbonyl]oxybenzenesulfonate
SMILESO=C(OC1CCC(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)C2C=CC=CC12)c1c(Br)cc(Br)cc1Br
InChIInChI=1S/C24H15Br3F4O7S/c25-9-7-13(26)16(14(27)8-9)24(33)37-15-6-5-12(10-3-1-2-4-11(10)15)23(32)38-21-17(28)19(30)22(39(34,35)36)20(31)18(21)29/h1-4,7-8,10-12,15H,5-6H2,(H,34,35,36)/p-1
InChIKeyQPSOCXYKJPCGHQ-UHFFFAOYSA-M
MW762.14 g/mol
LogP6.33
Rot. Bonds5

About 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxy-1,2,3,4,4a,8a-hexahydronaphthalene-1-carbonyl]oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxy-1,2,3,4,4a,8a-hexahydronaphthalene-1-carbonyl]oxybenzenesulfonate (PubChem CID 176596763) has the molecular formula C24H14Br3F4O7S- and a molecular weight of 762.14 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxy-1,2,3,4,4a,8a-hexahydronaphthalene-1-carbonyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxy-1,2,3,4,4a,8a-hexahydronaphthalene-1-carbonyl]oxybenzenesulfonate
PubChem CID176596763
Molecular FormulaC24H14Br3F4O7S-
Molecular Weight762.14 g/mol
Exact Mass758.80
IUPAC Name2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxy-1,2,3,4,4a,8a-hexahydronaphthalene-1-carbonyl]oxybenzenesulfonate
SMILESO=C(OC1CCC(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)C2C=CC=CC12)c1c(Br)cc(Br)cc1Br
InChIInChI=1S/C24H15Br3F4O7S/c25-9-7-13(26)16(14(27)8-9)24(33)37-15-6-5-12(10-3-1-2-4-11(10)15)23(32)38-21-17(28)19(30)22(39(34,35)36)20(31)18(21)29/h1-4,7-8,10-12,15H,5-6H2,(H,34,35,36)/p-1
InChIKeyQPSOCXYKJPCGHQ-UHFFFAOYSA-M
XLogP6.33
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.14
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxy-1,2,3,4,4a,8a-hexahydronaphthalene-1-carbonyl]oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxy-1,2,3,4,4a,8a-hexahydronaphthalene-1-carbonyl]oxybenzenesulfonate (CID 176596763) is 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxy-1,2,3,4,4a,8a-hexahydronaphthalene-1-carbonyl]oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxy-1,2,3,4,4a,8a-hexahydronaphthalene-1-carbonyl]oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxy-1,2,3,4,4a,8a-hexahydronaphthalene-1-carbonyl]oxybenzenesulfonate is O=C(OC1CCC(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)C2C=CC=CC12)c1c(Br)cc(Br)cc1Br.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxy-1,2,3,4,4a,8a-hexahydronaphthalene-1-carbonyl]oxybenzenesulfonate?
The InChIKey is QPSOCXYKJPCGHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H15Br3F4O7S/c25-9-7-13(26)16(14(27)8-9)24(33)37-15-6-5-12(10-3-1-2-4-11(10)15)23(32)38-21-17(28)19(30)22(39(34,35)36)20(31)18(21)29/h1-4,7-8,10-12,15H,5-6H2,(H,34,35,36)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxy-1,2,3,4,4a,8a-hexahydronaphthalene-1-carbonyl]oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxy-1,2,3,4,4a,8a-hexahydronaphthalene-1-carbonyl]oxybenzenesulfonate has a molecular weight of 762.14 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tribromobenzoyl)oxy-1,2,3,4,4a,8a-hexahydronaphthalene-1-carbonyl]oxybenzenesulfonate is sourced from PubChem (CID 176596763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).