2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenyl]sulfonyloxybenzenesulfonic acid

C42H42F4O6S8 — CID 176603492

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenyl]sulfonyloxybenzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)c(F)c(OS(=O)(=O)c2c(C3CC4SC3C3C5CCC(S5)C43)cc(C3CC4SC3C3C5CCC(S5)C43)cc2C2CC3SC2C2C4CCC(S4)C32)c(F)c1F
InChIInChI=1S/C42H42F4O6S8/c43-33-35(45)42(59(47,48)49)36(46)34(44)37(33)52-60(50,51)41-16(14-10-25-28-19-2-5-22(54-19)31(28)39(14)57-25)7-12(13-9-24-27-18-1-4-21(53-18)30(27)38(13)56-24)8-17(41)15-11-26-29-20-3-6-23(55-20)32(29)40(15)58-26/h7-8,13-15,18-32,38-40H,1-6,9-11H2,(H,47,48,49)
InChIKeyNMHCYFOYRJCVQT-UHFFFAOYSA-N
MW975.32 g/mol
LogP9.70
Rot. Bonds7

About 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenyl]sulfonyloxybenzenesulfonic acid

2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenyl]sulfonyloxybenzenesulfonic acid (PubChem CID 176603492) has the molecular formula C42H42F4O6S8 and a molecular weight of 975.32 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenyl]sulfonyloxybenzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenyl]sulfonyloxybenzenesulfonic acid
PubChem CID176603492
Molecular FormulaC42H42F4O6S8
Molecular Weight975.32 g/mol
Exact Mass974.07
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenyl]sulfonyloxybenzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)c(F)c(OS(=O)(=O)c2c(C3CC4SC3C3C5CCC(S5)C43)cc(C3CC4SC3C3C5CCC(S5)C43)cc2C2CC3SC2C2C4CCC(S4)C32)c(F)c1F
InChIInChI=1S/C42H42F4O6S8/c43-33-35(45)42(59(47,48)49)36(46)34(44)37(33)52-60(50,51)41-16(14-10-25-28-19-2-5-22(54-19)31(28)39(14)57-25)7-12(13-9-24-27-18-1-4-21(53-18)30(27)38(13)56-24)8-17(41)15-11-26-29-20-3-6-23(55-20)32(29)40(15)58-26/h7-8,13-15,18-32,38-40H,1-6,9-11H2,(H,47,48,49)
InChIKeyNMHCYFOYRJCVQT-UHFFFAOYSA-N
XLogP9.70
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.32
LogP ≤ 59.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenyl]sulfonyloxybenzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenyl]sulfonyloxybenzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenyl]sulfonyloxybenzenesulfonic acid (CID 176603492) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenyl]sulfonyloxybenzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenyl]sulfonyloxybenzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenyl]sulfonyloxybenzenesulfonic acid is O=S(=O)(O)c1c(F)c(F)c(OS(=O)(=O)c2c(C3CC4SC3C3C5CCC(S5)C43)cc(C3CC4SC3C3C5CCC(S5)C43)cc2C2CC3SC2C2C4CCC(S4)C32)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenyl]sulfonyloxybenzenesulfonic acid?
The InChIKey is NMHCYFOYRJCVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42F4O6S8/c43-33-35(45)42(59(47,48)49)36(46)34(44)37(33)52-60(50,51)41-16(14-10-25-28-19-2-5-22(54-19)31(28)39(14)57-25)7-12(13-9-24-27-18-1-4-21(53-18)30(27)38(13)56-24)8-17(41)15-11-26-29-20-3-6-23(55-20)32(29)40(15)58-26/h7-8,13-15,18-32,38-40H,1-6,9-11H2,(H,47,48,49).
What are the key properties of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenyl]sulfonyloxybenzenesulfonic acid?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenyl]sulfonyloxybenzenesulfonic acid has a molecular weight of 975.32 g/mol, XLogP of 9.70, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenyl]sulfonyloxybenzenesulfonic acid is sourced from PubChem (CID 176603492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).