2,3,5,6-tetrafluoro-4-(2,4,6-trinaphthalen-1-ylphenoxy)benzenesulfonic acid

C42H24F4O4S — CID 176603434

IUPAC2,3,5,6-tetrafluoro-4-(2,4,6-trinaphthalen-1-ylphenoxy)benzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)c(F)c(Oc2c(-c3cccc4ccccc34)cc(-c3cccc4ccccc34)cc2-c2cccc3ccccc23)c(F)c1F
InChIInChI=1S/C42H24F4O4S/c43-36-38(45)42(51(47,48)49)39(46)37(44)41(36)50-40-34(32-20-8-14-25-11-2-5-17-29(25)32)22-27(31-19-7-13-24-10-1-4-16-28(24)31)23-35(40)33-21-9-15-26-12-3-6-18-30(26)33/h1-23H,(H,47,48,49)
InChIKeyNTVGLPUIUMUMTR-UHFFFAOYSA-N
MW700.71 g/mol
LogP11.74
Rot. Bonds6

About 2,3,5,6-tetrafluoro-4-(2,4,6-trinaphthalen-1-ylphenoxy)benzenesulfonic acid

2,3,5,6-tetrafluoro-4-(2,4,6-trinaphthalen-1-ylphenoxy)benzenesulfonic acid (PubChem CID 176603434) has the molecular formula C42H24F4O4S and a molecular weight of 700.71 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(2,4,6-trinaphthalen-1-ylphenoxy)benzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(2,4,6-trinaphthalen-1-ylphenoxy)benzenesulfonic acid
PubChem CID176603434
Molecular FormulaC42H24F4O4S
Molecular Weight700.71 g/mol
Exact Mass700.13
IUPAC Name2,3,5,6-tetrafluoro-4-(2,4,6-trinaphthalen-1-ylphenoxy)benzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)c(F)c(Oc2c(-c3cccc4ccccc34)cc(-c3cccc4ccccc34)cc2-c2cccc3ccccc23)c(F)c1F
InChIInChI=1S/C42H24F4O4S/c43-36-38(45)42(51(47,48)49)39(46)37(44)41(36)50-40-34(32-20-8-14-25-11-2-5-17-29(25)32)22-27(31-19-7-13-24-10-1-4-16-28(24)31)23-35(40)33-21-9-15-26-12-3-6-18-30(26)33/h1-23H,(H,47,48,49)
InChIKeyNTVGLPUIUMUMTR-UHFFFAOYSA-N
XLogP11.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.71
LogP ≤ 511.74
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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Related Compounds

bis(1-naphthalen-1-ylnaphthalene);phosphane
CID 175426418
2,3,4,5-tetrafluoro-6-(2,3,4,5-tetrafluoro-6-sulfophenoxy)benzenesulfonic acid
CID 142765455
3-(6-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid
CID 91488556
2,7-dinaphthalen-1-ylfluoren-9-one
CID 146504296
1-(3-naphthalen-1-ylphenyl)-4-[4-(3-naphthalen-1-ylphenyl)naphthalen-1-yl]naphthalene
CID 123841203
1,4-bis[4-(3-naphthalen-1-ylphenyl)naphthalen-1-yl]naphthalene
CID 123399401
13,14,15,16-tetrafluoro-9,20-dinaphthalen-1-ylhexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene
CID 59805293
isoindole-1,3-dione;2,3,4,5,6-pentafluorobenzenesulfonic acid
CID 88962172
5-[4-[4-(6,7-disulfonaphthalen-1-yl)oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,3-disulfonic acid
CID 121342185
CID 174995783
CID 174995783
1-(2-fluoro-3-methylphenyl)naphthalene
CID 90266560
1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenyl-bis(2,4,6-trinaphthalen-1-ylphenyl)phosphane
CID 162622536

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(2,4,6-trinaphthalen-1-ylphenoxy)benzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(2,4,6-trinaphthalen-1-ylphenoxy)benzenesulfonic acid (CID 176603434) is 2,3,5,6-tetrafluoro-4-(2,4,6-trinaphthalen-1-ylphenoxy)benzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(2,4,6-trinaphthalen-1-ylphenoxy)benzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(2,4,6-trinaphthalen-1-ylphenoxy)benzenesulfonic acid is O=S(=O)(O)c1c(F)c(F)c(Oc2c(-c3cccc4ccccc34)cc(-c3cccc4ccccc34)cc2-c2cccc3ccccc23)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(2,4,6-trinaphthalen-1-ylphenoxy)benzenesulfonic acid?
The InChIKey is NTVGLPUIUMUMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24F4O4S/c43-36-38(45)42(51(47,48)49)39(46)37(44)41(36)50-40-34(32-20-8-14-25-11-2-5-17-29(25)32)22-27(31-19-7-13-24-10-1-4-16-28(24)31)23-35(40)33-21-9-15-26-12-3-6-18-30(26)33/h1-23H,(H,47,48,49).
What are the key properties of 2,3,5,6-tetrafluoro-4-(2,4,6-trinaphthalen-1-ylphenoxy)benzenesulfonic acid?
2,3,5,6-tetrafluoro-4-(2,4,6-trinaphthalen-1-ylphenoxy)benzenesulfonic acid has a molecular weight of 700.71 g/mol, XLogP of 11.74, 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-trinaphthalen-1-ylphenoxy)benzenesulfonic acid is sourced from PubChem (CID 176603434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).