2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenoxy]benzenesulfonic acid

C42H48F4O4S — CID 176603671

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenoxy]benzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)c(F)c(Oc2c(C3CC4CC3C3CCCC43)cc(C3CC4CC3C3CCCC43)cc2C2CC3CC2C2CCCC32)c(F)c1F
InChIInChI=1S/C42H48F4O4S/c43-36-38(45)42(51(47,48)49)39(46)37(44)41(36)50-40-34(32-14-19-12-30(32)26-8-2-5-23(19)26)16-21(28-10-18-11-29(28)25-7-1-4-22(18)25)17-35(40)33-15-20-13-31(33)27-9-3-6-24(20)27/h16-20,22-33H,1-15H2,(H,47,48,49)
InChIKeyBTVKBSYFSRXPRQ-UHFFFAOYSA-N
MW724.90 g/mol
LogP10.90
Rot. Bonds6

About 2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenoxy]benzenesulfonic acid

2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenoxy]benzenesulfonic acid (PubChem CID 176603671) has the molecular formula C42H48F4O4S and a molecular weight of 724.90 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenoxy]benzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenoxy]benzenesulfonic acid
PubChem CID176603671
Molecular FormulaC42H48F4O4S
Molecular Weight724.90 g/mol
Exact Mass724.32
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenoxy]benzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)c(F)c(Oc2c(C3CC4CC3C3CCCC43)cc(C3CC4CC3C3CCCC43)cc2C2CC3CC2C2CCCC32)c(F)c1F
InChIInChI=1S/C42H48F4O4S/c43-36-38(45)42(51(47,48)49)39(46)37(44)41(36)50-40-34(32-14-19-12-30(32)26-8-2-5-23(19)26)16-21(28-10-18-11-29(28)25-7-1-4-22(18)25)17-35(40)33-15-20-13-31(33)27-9-3-6-24(20)27/h16-20,22-33H,1-15H2,(H,47,48,49)
InChIKeyBTVKBSYFSRXPRQ-UHFFFAOYSA-N
XLogP10.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.90
LogP ≤ 510.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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(8-tricyclo[5.2.1.02,6]decanyl)phenoxy]benzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenoxy]benzenesulfonic acid (CID 176603671) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenoxy]benzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenoxy]benzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenoxy]benzenesulfonic acid is O=S(=O)(O)c1c(F)c(F)c(Oc2c(C3CC4CC3C3CCCC43)cc(C3CC4CC3C3CCCC43)cc2C2CC3CC2C2CCCC32)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenoxy]benzenesulfonic acid?
The InChIKey is BTVKBSYFSRXPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48F4O4S/c43-36-38(45)42(51(47,48)49)39(46)37(44)41(36)50-40-34(32-14-19-12-30(32)26-8-2-5-23(19)26)16-21(28-10-18-11-29(28)25-7-1-4-22(18)25)17-35(40)33-15-20-13-31(33)27-9-3-6-24(20)27/h16-20,22-33H,1-15H2,(H,47,48,49).
What are the key properties of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenoxy]benzenesulfonic acid?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenoxy]benzenesulfonic acid has a molecular weight of 724.90 g/mol, XLogP of 10.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)phenoxy]benzenesulfonic acid is sourced from PubChem (CID 176603671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).