2,3,5,6-tetrafluoro-4-(2,4,6-triphenylbenzoyl)oxybenzenesulfonate

C31H17F4O5S- — CID 176605371

IUPAC2,3,5,6-tetrafluoro-4-(2,4,6-triphenylbenzoyl)oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C31H18F4O5S/c32-25-27(34)30(41(37,38)39)28(35)26(33)29(25)40-31(36)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20/h1-17H,(H,37,38,39)/p-1
InChIKeyYEUSTUKRDGEXNR-UHFFFAOYSA-M
MW577.53 g/mol
LogP7.37
Rot. Bonds6

About 2,3,5,6-tetrafluoro-4-(2,4,6-triphenylbenzoyl)oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-(2,4,6-triphenylbenzoyl)oxybenzenesulfonate (PubChem CID 176605371) has the molecular formula C31H17F4O5S- and a molecular weight of 577.53 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(2,4,6-triphenylbenzoyl)oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(2,4,6-triphenylbenzoyl)oxybenzenesulfonate
PubChem CID176605371
Molecular FormulaC31H17F4O5S-
Molecular Weight577.53 g/mol
Exact Mass577.07
IUPAC Name2,3,5,6-tetrafluoro-4-(2,4,6-triphenylbenzoyl)oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C31H18F4O5S/c32-25-27(34)30(41(37,38)39)28(35)26(33)29(25)40-31(36)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20/h1-17H,(H,37,38,39)/p-1
InChIKeyYEUSTUKRDGEXNR-UHFFFAOYSA-M
XLogP7.37
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.53
LogP ≤ 57.37
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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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(2,4,6-triphenylbenzoyl)oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(2,4,6-triphenylbenzoyl)oxybenzenesulfonate (CID 176605371) is 2,3,5,6-tetrafluoro-4-(2,4,6-triphenylbenzoyl)oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(2,4,6-triphenylbenzoyl)oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(2,4,6-triphenylbenzoyl)oxybenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(2,4,6-triphenylbenzoyl)oxybenzenesulfonate?
The InChIKey is YEUSTUKRDGEXNR-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H18F4O5S/c32-25-27(34)30(41(37,38)39)28(35)26(33)29(25)40-31(36)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20/h1-17H,(H,37,38,39)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-(2,4,6-triphenylbenzoyl)oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-(2,4,6-triphenylbenzoyl)oxybenzenesulfonate has a molecular weight of 577.53 g/mol, XLogP of 7.37, 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-triphenylbenzoyl)oxybenzenesulfonate is sourced from PubChem (CID 176605371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).