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

C33H17F4O5S- — CID 176604099

IUPAC4-(2,6-dinaphthalen-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(-c2ccc3ccccc3c2)cccc1-c1ccc2ccccc2c1
InChIInChI=1S/C33H18F4O5S/c34-27-29(36)32(43(39,40)41)30(37)28(35)31(27)42-33(38)26-24(22-14-12-18-6-1-3-8-20(18)16-22)10-5-11-25(26)23-15-13-19-7-2-4-9-21(19)17-23/h1-17H,(H,39,40,41)/p-1
InChIKeyASURKSGKWNEDSK-UHFFFAOYSA-M
MW601.55 g/mol
LogP8.01
Rot. Bonds5

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

4-(2,6-dinaphthalen-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 176604099) has the molecular formula C33H17F4O5S- and a molecular weight of 601.55 g/mol. Its IUPAC name is 4-(2,6-dinaphthalen-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-(2,6-dinaphthalen-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID176604099
Molecular FormulaC33H17F4O5S-
Molecular Weight601.55 g/mol
Exact Mass601.07
IUPAC Name4-(2,6-dinaphthalen-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(-c2ccc3ccccc3c2)cccc1-c1ccc2ccccc2c1
InChIInChI=1S/C33H18F4O5S/c34-27-29(36)32(43(39,40)41)30(37)28(35)31(27)42-33(38)26-24(22-14-12-18-6-1-3-8-20(18)16-22)10-5-11-25(26)23-15-13-19-7-2-4-9-21(19)17-23/h1-17H,(H,39,40,41)/p-1
InChIKeyASURKSGKWNEDSK-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

2-(2-fluoro-3-methylphenyl)naphthalene
CID 167454716
4-(2,6-diphenylphenyl)sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 176604900
4-(3,5-dibromo-2-hydroxybenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 156666423
2,6-diiodo-4-(2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzoyl)oxybenzenesulfonate
CID 177131608
sodium 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 89287891
2,3,5,6-tetrafluoro-4-[16-(1-hydroxynaphthalen-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]oxybenzenesulfonate
CID 176879545
2-(2-hydroxy-3-naphthalen-2-ylphenyl)-6-naphthalen-2-ylphenol
CID 24741043
4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 58364160
[2-(2-naphthalen-2-ylphenyl)phenyl] trifluoromethanesulfonate
CID 132606707
2-(2-fluoro-6-naphthalen-2-ylphenyl)propan-2-ol
CID 164521022
2,3,5,6-tetrafluoro-4-(2,4,6-trinaphthalen-1-ylphenoxy)benzenesulfonic acid
CID 176603434
methyl 2-(6-methoxynaphthalen-2-yl)-6-methylbenzoate
CID 177480040

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dinaphthalen-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-(2,6-dinaphthalen-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 176604099) is 4-(2,6-dinaphthalen-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 4-(2,6-dinaphthalen-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-(2,6-dinaphthalen-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(-c2ccc3ccccc3c2)cccc1-c1ccc2ccccc2c1.
What is the InChIKey of 4-(2,6-dinaphthalen-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is ASURKSGKWNEDSK-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(22-14-12-18-6-1-3-8-20(18)16-22)10-5-11-25(26)23-15-13-19-7-2-4-9-21(19)17-23/h1-17H,(H,39,40,41)/p-1.
What are the key properties of 4-(2,6-dinaphthalen-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
4-(2,6-dinaphthalen-2-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-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 176604099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).