2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)phenoxy]benzenesulfonate

C42H41F4O7S- — CID 176603614

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)phenoxy]benzenesulfonate
SMILESO=C1C2CC3CC(C2)C(c2cc(C4C5CC6CC(C5)C(=O)C4C6)c(Oc4c(F)c(F)c(S(=O)(=O)[O-])c(F)c4F)c(C4C5CC6CC(C5)C(=O)C4C6)c2)C1C3
InChIInChI=1S/C42H42F4O7S/c43-33-35(45)42(54(50,51)52)36(46)34(44)41(33)53-40-28(31-19-2-16-5-23(11-19)38(48)26(31)8-16)13-21(30-18-1-15-4-22(10-18)37(47)25(30)7-15)14-29(40)32-20-3-17-6-24(12-20)39(49)27(32)9-17/h13-20,22-27,30-32H,1-12H2,(H,50,51,52)/p-1
InChIKeyKFVRKCRQSSYZRF-UHFFFAOYSA-M
MW765.84 g/mol
LogP8.10
Rot. Bonds6

About 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)phenoxy]benzenesulfonate

2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)phenoxy]benzenesulfonate (PubChem CID 176603614) has the molecular formula C42H41F4O7S- and a molecular weight of 765.84 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)phenoxy]benzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)phenoxy]benzenesulfonate
PubChem CID176603614
Molecular FormulaC42H41F4O7S-
Molecular Weight765.84 g/mol
Exact Mass765.25
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)phenoxy]benzenesulfonate
SMILESO=C1C2CC3CC(C2)C(c2cc(C4C5CC6CC(C5)C(=O)C4C6)c(Oc4c(F)c(F)c(S(=O)(=O)[O-])c(F)c4F)c(C4C5CC6CC(C5)C(=O)C4C6)c2)C1C3
InChIInChI=1S/C42H42F4O7S/c43-33-35(45)42(54(50,51)52)36(46)34(44)41(33)53-40-28(31-19-2-16-5-23(11-19)38(48)26(31)8-16)13-21(30-18-1-15-4-22(10-18)37(47)25(30)7-15)14-29(40)32-20-3-17-6-24(12-20)39(49)27(32)9-17/h13-20,22-27,30-32H,1-12H2,(H,50,51,52)/p-1
InChIKeyKFVRKCRQSSYZRF-UHFFFAOYSA-M
XLogP8.10
TPSA117.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.84
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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-[2,4,6-tris(4-oxo-2-adamantyl)phenoxy]benzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)phenoxy]benzenesulfonate (CID 176603614) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)phenoxy]benzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)phenoxy]benzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)phenoxy]benzenesulfonate is O=C1C2CC3CC(C2)C(c2cc(C4C5CC6CC(C5)C(=O)C4C6)c(Oc4c(F)c(F)c(S(=O)(=O)[O-])c(F)c4F)c(C4C5CC6CC(C5)C(=O)C4C6)c2)C1C3.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)phenoxy]benzenesulfonate?
The InChIKey is KFVRKCRQSSYZRF-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H42F4O7S/c43-33-35(45)42(54(50,51)52)36(46)34(44)41(33)53-40-28(31-19-2-16-5-23(11-19)38(48)26(31)8-16)13-21(30-18-1-15-4-22(10-18)37(47)25(30)7-15)14-29(40)32-20-3-17-6-24(12-20)39(49)27(32)9-17/h13-20,22-27,30-32H,1-12H2,(H,50,51,52)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)phenoxy]benzenesulfonate?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)phenoxy]benzenesulfonate has a molecular weight of 765.84 g/mol, XLogP of 8.10, 6 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-[2,4,6-tris(4-oxo-2-adamantyl)phenoxy]benzenesulfonate is sourced from PubChem (CID 176603614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).