2,3,5,6-tetrafluoro-4-(2,4,6-tritert-butylbenzoyl)oxybenzenesulfonate

C25H29F4O5S- — CID 176604017

IUPAC2,3,5,6-tetrafluoro-4-(2,4,6-tritert-butylbenzoyl)oxybenzenesulfonate
SMILESCC(C)(C)c1cc(C(C)(C)C)c(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c(C(C)(C)C)c1
InChIInChI=1S/C25H30F4O5S/c1-23(2,3)12-10-13(24(4,5)6)15(14(11-12)25(7,8)9)22(30)34-20-16(26)18(28)21(35(31,32)33)19(29)17(20)27/h10-11H,1-9H3,(H,31,32,33)/p-1
InChIKeyXNYYJQXTCJTFFA-UHFFFAOYSA-M
MW517.56 g/mol
LogP6.26
Rot. Bonds3

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

2,3,5,6-tetrafluoro-4-(2,4,6-tritert-butylbenzoyl)oxybenzenesulfonate (PubChem CID 176604017) has the molecular formula C25H29F4O5S- and a molecular weight of 517.56 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(2,4,6-tritert-butylbenzoyl)oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(2,4,6-tritert-butylbenzoyl)oxybenzenesulfonate
PubChem CID176604017
Molecular FormulaC25H29F4O5S-
Molecular Weight517.56 g/mol
Exact Mass517.17
IUPAC Name2,3,5,6-tetrafluoro-4-(2,4,6-tritert-butylbenzoyl)oxybenzenesulfonate
SMILESCC(C)(C)c1cc(C(C)(C)C)c(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c(C(C)(C)C)c1
InChIInChI=1S/C25H30F4O5S/c1-23(2,3)12-10-13(24(4,5)6)15(14(11-12)25(7,8)9)22(30)34-20-16(26)18(28)21(35(31,32)33)19(29)17(20)27/h10-11H,1-9H3,(H,31,32,33)/p-1
InChIKeyXNYYJQXTCJTFFA-UHFFFAOYSA-M
XLogP6.26
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.56
LogP ≤ 56.26
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

Bis(2,3,4,5,6-pentafluorophenyl) 2,5-dimethylbenzene-1,4-dicarboxylate
CID 11060441
(2,3,4,5,6-Pentafluorophenyl) 3,4-dimethylbenzoate
CID 12071419
(2,3,4,5,6-Pentafluorophenyl) 5-methyl-2-propylbenzoate
CID 23586654
[3-Fluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 4-propylbenzoate
CID 53683981
[3-Fluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 4-heptylbenzoate
CID 53935788
[3-Fluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 4-hexylbenzoate
CID 53957126
[3-Fluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 4-octylbenzoate
CID 54095696
[3-Fluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 4-pentylbenzoate
CID 54191454
[3-Fluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 4-ethylbenzoate
CID 54263892
[4-(Pentafluoro-lambda6-sulfanyl)phenyl] 4-butylbenzoate
CID 54275585
4-(4-Pentylbenzoyloxy)-phenylsulfur pentafluoride
CID 54328593
[4-(Pentafluoro-lambda6-sulfanyl)phenyl] 4-octylbenzoate
CID 54390642

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(2,4,6-tritert-butylbenzoyl)oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(2,4,6-tritert-butylbenzoyl)oxybenzenesulfonate (CID 176604017) is 2,3,5,6-tetrafluoro-4-(2,4,6-tritert-butylbenzoyl)oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(2,4,6-tritert-butylbenzoyl)oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(2,4,6-tritert-butylbenzoyl)oxybenzenesulfonate is CC(C)(C)c1cc(C(C)(C)C)c(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c(C(C)(C)C)c1.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(2,4,6-tritert-butylbenzoyl)oxybenzenesulfonate?
The InChIKey is XNYYJQXTCJTFFA-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H30F4O5S/c1-23(2,3)12-10-13(24(4,5)6)15(14(11-12)25(7,8)9)22(30)34-20-16(26)18(28)21(35(31,32)33)19(29)17(20)27/h10-11H,1-9H3,(H,31,32,33)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-(2,4,6-tritert-butylbenzoyl)oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-(2,4,6-tritert-butylbenzoyl)oxybenzenesulfonate has a molecular weight of 517.56 g/mol, XLogP of 6.26, 3 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-tritert-butylbenzoyl)oxybenzenesulfonate is sourced from PubChem (CID 176604017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).