4-(2,6-dinaphthalen-1-ylphenyl)sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate

C32H17F4O6S2- — CID 176603436

IUPAC4-(2,6-dinaphthalen-1-ylphenyl)sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(OS(=O)(=O)c2c(-c3cccc4ccccc34)cccc2-c2cccc3ccccc23)c(F)c1F
InChIInChI=1S/C32H18F4O6S2/c33-26-28(35)32(43(37,38)39)29(36)27(34)30(26)42-44(40,41)31-24(22-14-5-10-18-8-1-3-12-20(18)22)16-7-17-25(31)23-15-6-11-19-9-2-4-13-21(19)23/h1-17H,(H,37,38,39)/p-1
InChIKeyVQLVTCCLHISZNB-UHFFFAOYSA-M
MW637.61 g/mol
LogP7.56
Rot. Bonds6

About 4-(2,6-dinaphthalen-1-ylphenyl)sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate

4-(2,6-dinaphthalen-1-ylphenyl)sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 176603436) has the molecular formula C32H17F4O6S2- and a molecular weight of 637.61 g/mol. Its IUPAC name is 4-(2,6-dinaphthalen-1-ylphenyl)sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-(2,6-dinaphthalen-1-ylphenyl)sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID176603436
Molecular FormulaC32H17F4O6S2-
Molecular Weight637.61 g/mol
Exact Mass637.04
IUPAC Name4-(2,6-dinaphthalen-1-ylphenyl)sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(OS(=O)(=O)c2c(-c3cccc4ccccc34)cccc2-c2cccc3ccccc23)c(F)c1F
InChIInChI=1S/C32H18F4O6S2/c33-26-28(35)32(43(37,38)39)29(36)27(34)30(26)42-44(40,41)31-24(22-14-5-10-18-8-1-3-12-20(18)22)16-7-17-25(31)23-15-6-11-19-9-2-4-13-21(19)23/h1-17H,(H,37,38,39)/p-1
InChIKeyVQLVTCCLHISZNB-UHFFFAOYSA-M
XLogP7.56
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.61
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_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 4-(2,6-dinaphthalen-1-ylphenyl)sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-(2,6-dinaphthalen-1-ylphenyl)sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 176603436) is 4-(2,6-dinaphthalen-1-ylphenyl)sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 4-(2,6-dinaphthalen-1-ylphenyl)sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-(2,6-dinaphthalen-1-ylphenyl)sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate is O=S(=O)([O-])c1c(F)c(F)c(OS(=O)(=O)c2c(-c3cccc4ccccc34)cccc2-c2cccc3ccccc23)c(F)c1F.
What is the InChIKey of 4-(2,6-dinaphthalen-1-ylphenyl)sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is VQLVTCCLHISZNB-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H18F4O6S2/c33-26-28(35)32(43(37,38)39)29(36)27(34)30(26)42-44(40,41)31-24(22-14-5-10-18-8-1-3-12-20(18)22)16-7-17-25(31)23-15-6-11-19-9-2-4-13-21(19)23/h1-17H,(H,37,38,39)/p-1.
What are the key properties of 4-(2,6-dinaphthalen-1-ylphenyl)sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate?
4-(2,6-dinaphthalen-1-ylphenyl)sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 637.61 g/mol, XLogP of 7.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dinaphthalen-1-ylphenyl)sulfonyloxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 176603436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).