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

C42H42F4O4S7 — CID 176603986

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenoxy]benzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)c(F)c(Oc2c(C3CC4SC3C3C5CCC(S5)C43)cc(C3CC4SC3C3C5CCC(S5)C43)cc2C2CC3SC2C2C4CCC(S4)C32)c(F)c1F
InChIInChI=1S/C42H42F4O4S7/c43-33-35(45)42(57(47,48)49)36(46)34(44)38(33)50-37-14(16-10-25-28-19-2-5-22(52-19)31(28)40(16)55-25)7-12(13-9-24-27-18-1-4-21(51-18)30(27)39(13)54-24)8-15(37)17-11-26-29-20-3-6-23(53-20)32(29)41(17)56-26/h7-8,13,16-32,39-41H,1-6,9-11H2,(H,47,48,49)
InChIKeyYKSGXUJIWNCLOT-UHFFFAOYSA-N
MW911.25 g/mol
LogP10.73
Rot. Bonds6

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

2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenoxy]benzenesulfonic acid (PubChem CID 176603986) has the molecular formula C42H42F4O4S7 and a molecular weight of 911.25 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)phenoxy]benzenesulfonic 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)phenoxy]benzenesulfonic acid
PubChem CID176603986
Molecular FormulaC42H42F4O4S7
Molecular Weight911.25 g/mol
Exact Mass910.11
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenoxy]benzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)c(F)c(Oc2c(C3CC4SC3C3C5CCC(S5)C43)cc(C3CC4SC3C3C5CCC(S5)C43)cc2C2CC3SC2C2C4CCC(S4)C32)c(F)c1F
InChIInChI=1S/C42H42F4O4S7/c43-33-35(45)42(57(47,48)49)36(46)34(44)38(33)50-37-14(16-10-25-28-19-2-5-22(52-19)31(28)40(16)55-25)7-12(13-9-24-27-18-1-4-21(51-18)30(27)39(13)54-24)8-15(37)17-11-26-29-20-3-6-23(53-20)32(29)41(17)56-26/h7-8,13,16-32,39-41H,1-6,9-11H2,(H,47,48,49)
InChIKeyYKSGXUJIWNCLOT-UHFFFAOYSA-N
XLogP10.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.25
LogP ≤ 510.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_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)phenoxy]benzenesulfonic 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)phenoxy]benzenesulfonic 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)phenoxy]benzenesulfonic acid (CID 176603986) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenoxy]benzenesulfonic 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)phenoxy]benzenesulfonic 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)phenoxy]benzenesulfonic acid is O=S(=O)(O)c1c(F)c(F)c(Oc2c(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)phenoxy]benzenesulfonic acid?
The InChIKey is YKSGXUJIWNCLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42F4O4S7/c43-33-35(45)42(57(47,48)49)36(46)34(44)38(33)50-37-14(16-10-25-28-19-2-5-22(52-19)31(28)40(16)55-25)7-12(13-9-24-27-18-1-4-21(51-18)30(27)39(13)54-24)8-15(37)17-11-26-29-20-3-6-23(53-20)32(29)41(17)56-26/h7-8,13,16-32,39-41H,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)phenoxy]benzenesulfonic acid?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dithiatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenoxy]benzenesulfonic acid has a molecular weight of 911.25 g/mol, XLogP of 10.73, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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)phenoxy]benzenesulfonic acid is sourced from PubChem (CID 176603986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).