4-(2,6-dinaphthalen-1-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate

C33H17F4O5S- — CID 176603015

IUPAC4-(2,6-dinaphthalen-1-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(-c2cccc3ccccc23)cccc1-c1cccc2ccccc12
InChIInChI=1S/C33H18F4O5S/c34-27-29(36)32(43(39,40)41)30(37)28(35)31(27)42-33(38)26-24(22-14-5-10-18-8-1-3-12-20(18)22)16-7-17-25(26)23-15-6-11-19-9-2-4-13-21(19)23/h1-17H,(H,39,40,41)/p-1
InChIKeyNCQGFHOAGDAOCC-UHFFFAOYSA-M
MW601.55 g/mol
LogP8.01
Rot. Bonds5

About 4-(2,6-dinaphthalen-1-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate

4-(2,6-dinaphthalen-1-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 176603015) has the molecular formula C33H17F4O5S- and a molecular weight of 601.55 g/mol. Its IUPAC name is 4-(2,6-dinaphthalen-1-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-(2,6-dinaphthalen-1-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID176603015
Molecular FormulaC33H17F4O5S-
Molecular Weight601.55 g/mol
Exact Mass601.07
IUPAC Name4-(2,6-dinaphthalen-1-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(-c2cccc3ccccc23)cccc1-c1cccc2ccccc12
InChIInChI=1S/C33H18F4O5S/c34-27-29(36)32(43(39,40)41)30(37)28(35)31(27)42-33(38)26-24(22-14-5-10-18-8-1-3-12-20(18)22)16-7-17-25(26)23-15-6-11-19-9-2-4-13-21(19)23/h1-17H,(H,39,40,41)/p-1
InChIKeyNCQGFHOAGDAOCC-UHFFFAOYSA-M
XLogP8.01
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.55
LogP ≤ 58.01
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
4-(4-Butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 58364160
Triphenylsulfonium 1,1,3,3,3-pentafluoro-2-(6-methacryloyloxy-naphthalene-2-carbonyloxy)-propane-1-sulfonate
CID 86639516
[3,5-Difluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate
CID 87065413
[3,5-Difluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylbenzoate
CID 87065417
[3-Fluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate
CID 87065422
2,3,5,6-Tetrafluoro-4-[4-methyl-2,6-di(propan-2-yl)benzoyl]oxybenzenesulfonic acid
CID 89752644
Bis[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl] perylene-3,9-dicarboxylate
CID 118459042
Bis[6-(3,4,5-trifluorophenoxy)carbonylnaphthalen-2-yl] heptanedioate
CID 118670319

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dinaphthalen-1-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-(2,6-dinaphthalen-1-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 176603015) is 4-(2,6-dinaphthalen-1-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 4-(2,6-dinaphthalen-1-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-(2,6-dinaphthalen-1-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(-c2cccc3ccccc23)cccc1-c1cccc2ccccc12.
What is the InChIKey of 4-(2,6-dinaphthalen-1-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is NCQGFHOAGDAOCC-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H18F4O5S/c34-27-29(36)32(43(39,40)41)30(37)28(35)31(27)42-33(38)26-24(22-14-5-10-18-8-1-3-12-20(18)22)16-7-17-25(26)23-15-6-11-19-9-2-4-13-21(19)23/h1-17H,(H,39,40,41)/p-1.
What are the key properties of 4-(2,6-dinaphthalen-1-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
4-(2,6-dinaphthalen-1-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 601.55 g/mol, XLogP of 8.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dinaphthalen-1-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 176603015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).