2,3,5,6-tetrafluoro-4-(2,4,6-trinaphthalen-1-ylbenzoyl)oxybenzenesulfonate

C43H23F4O5S- — CID 176602932

IUPAC2,3,5,6-tetrafluoro-4-(2,4,6-trinaphthalen-1-ylbenzoyl)oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(-c2cccc3ccccc23)cc(-c2cccc3ccccc23)cc1-c1cccc2ccccc12
InChIInChI=1S/C43H24F4O5S/c44-37-39(46)42(53(49,50)51)40(47)38(45)41(37)52-43(48)36-34(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(36)33-21-9-15-26-12-3-6-18-30(26)33/h1-23H,(H,49,50,51)/p-1
InChIKeyUCMUVIDWGIREDX-UHFFFAOYSA-M
MW727.71 g/mol
LogP10.83
Rot. Bonds6

About 2,3,5,6-tetrafluoro-4-(2,4,6-trinaphthalen-1-ylbenzoyl)oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-(2,4,6-trinaphthalen-1-ylbenzoyl)oxybenzenesulfonate (PubChem CID 176602932) has the molecular formula C43H23F4O5S- and a molecular weight of 727.71 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(2,4,6-trinaphthalen-1-ylbenzoyl)oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(2,4,6-trinaphthalen-1-ylbenzoyl)oxybenzenesulfonate
PubChem CID176602932
Molecular FormulaC43H23F4O5S-
Molecular Weight727.71 g/mol
Exact Mass727.12
IUPAC Name2,3,5,6-tetrafluoro-4-(2,4,6-trinaphthalen-1-ylbenzoyl)oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(-c2cccc3ccccc23)cc(-c2cccc3ccccc23)cc1-c1cccc2ccccc12
InChIInChI=1S/C43H24F4O5S/c44-37-39(46)42(53(49,50)51)40(47)38(45)41(37)52-43(48)36-34(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(36)33-21-9-15-26-12-3-6-18-30(26)33/h1-23H,(H,49,50,51)/p-1
InChIKeyUCMUVIDWGIREDX-UHFFFAOYSA-M
XLogP10.83
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.71
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Phenyl 1,4-bis[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
CID 102173481
Phenyl 1-(2-phenoxycarbonylnaphthalen-1-yl)naphthalene-2-carboxylate
CID 101908998
2,6-Naphthalenedicarboxylic acid, bis(pentafluorophenyl) ester
CID 10940575
[4-(Pentafluoro-lambda6-sulfanyl)phenyl] 2,6-difluoro-4-[4-(4-heptylphenyl)phenyl]benzoate
CID 45279925
Pentafluorophenyl 4-(pyren-1-yl)butanoate
CID 53783576
4-(4-Butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 58364160
4-(4-Butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 58364161
[4-[7-Fluoro-6-methyl-5-(trifluoromethyl)naphthalen-2-yl]phenyl] 2,4,6-trimethylbenzoate
CID 58756033
4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]benzenesulfonic acid
CID 58795305
[4-(5,7-Difluoro-6-methylnaphthalen-2-yl)-3,5-difluorophenyl] 2,4,6-trimethylbenzoate
CID 59787652
(3,5-Difluoro-4-methylphenyl) 1,3-difluoro-6-(2,4,6-trimethylphenyl)naphthalene-2-carboxylate
CID 59787675
[4-(4,5,7-Trifluoro-6-methylnaphthalen-2-yl)phenyl] 2,4,6-trimethylbenzoate
CID 59787686

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(2,4,6-trinaphthalen-1-ylbenzoyl)oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(2,4,6-trinaphthalen-1-ylbenzoyl)oxybenzenesulfonate (CID 176602932) is 2,3,5,6-tetrafluoro-4-(2,4,6-trinaphthalen-1-ylbenzoyl)oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(2,4,6-trinaphthalen-1-ylbenzoyl)oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(2,4,6-trinaphthalen-1-ylbenzoyl)oxybenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(-c2cccc3ccccc23)cc(-c2cccc3ccccc23)cc1-c1cccc2ccccc12.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(2,4,6-trinaphthalen-1-ylbenzoyl)oxybenzenesulfonate?
The InChIKey is UCMUVIDWGIREDX-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H24F4O5S/c44-37-39(46)42(53(49,50)51)40(47)38(45)41(37)52-43(48)36-34(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(36)33-21-9-15-26-12-3-6-18-30(26)33/h1-23H,(H,49,50,51)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-(2,4,6-trinaphthalen-1-ylbenzoyl)oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-(2,4,6-trinaphthalen-1-ylbenzoyl)oxybenzenesulfonate has a molecular weight of 727.71 g/mol, XLogP of 10.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-(2,4,6-trinaphthalen-1-ylbenzoyl)oxybenzenesulfonate is sourced from PubChem (CID 176602932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).