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

C42H41F4O10S- — CID 176604831

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenoxy]benzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(Oc2c(C3CC4OC3C3C5CCC(O5)C43)cc(C3CC4OC3C3C5CCC(O5)C43)cc2C2CC3OC2C2C4CCC(O4)C32)c(F)c1F
InChIInChI=1S/C42H42F4O10S/c43-33-35(45)42(57(47,48)49)36(46)34(44)41(33)56-37-14(16-10-25-28-19-2-5-22(51-19)31(28)39(16)54-25)7-12(13-9-24-27-18-1-4-21(50-18)30(27)38(13)53-24)8-15(37)17-11-26-29-20-3-6-23(52-20)32(29)40(17)55-26/h7-8,13,16-32,38-40H,1-6,9-11H2,(H,47,48,49)/p-1
InChIKeyZELVMPSNALZMMQ-UHFFFAOYSA-M
MW813.84 g/mol
LogP6.08
Rot. Bonds6

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

2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenoxy]benzenesulfonate (PubChem CID 176604831) has the molecular formula C42H41F4O10S- and a molecular weight of 813.84 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenoxy]benzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenoxy]benzenesulfonate
PubChem CID176604831
Molecular FormulaC42H41F4O10S-
Molecular Weight813.84 g/mol
Exact Mass813.24
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenoxy]benzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(Oc2c(C3CC4OC3C3C5CCC(O5)C43)cc(C3CC4OC3C3C5CCC(O5)C43)cc2C2CC3OC2C2C4CCC(O4)C32)c(F)c1F
InChIInChI=1S/C42H42F4O10S/c43-33-35(45)42(57(47,48)49)36(46)34(44)41(33)56-37-14(16-10-25-28-19-2-5-22(51-19)31(28)39(16)54-25)7-12(13-9-24-27-18-1-4-21(50-18)30(27)38(13)53-24)8-15(37)17-11-26-29-20-3-6-23(52-20)32(29)40(17)55-26/h7-8,13,16-32,38-40H,1-6,9-11H2,(H,47,48,49)/p-1
InChIKeyZELVMPSNALZMMQ-UHFFFAOYSA-M
XLogP6.08
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.84
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenoxy]benzenesulfonate 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-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenoxy]benzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenoxy]benzenesulfonate (CID 176604831) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenoxy]benzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenoxy]benzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenoxy]benzenesulfonate is O=S(=O)([O-])c1c(F)c(F)c(Oc2c(C3CC4OC3C3C5CCC(O5)C43)cc(C3CC4OC3C3C5CCC(O5)C43)cc2C2CC3OC2C2C4CCC(O4)C32)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenoxy]benzenesulfonate?
The InChIKey is ZELVMPSNALZMMQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H42F4O10S/c43-33-35(45)42(57(47,48)49)36(46)34(44)41(33)56-37-14(16-10-25-28-19-2-5-22(51-19)31(28)39(16)54-25)7-12(13-9-24-27-18-1-4-21(50-18)30(27)38(13)53-24)8-15(37)17-11-26-29-20-3-6-23(52-20)32(29)40(17)55-26/h7-8,13,16-32,38-40H,1-6,9-11H2,(H,47,48,49)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenoxy]benzenesulfonate?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenoxy]benzenesulfonate has a molecular weight of 813.84 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenoxy]benzenesulfonate is sourced from PubChem (CID 176604831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).