2,3,5,6-tetrafluoro-4-[(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]benzenesulfonate

C34H33F4O5S- — CID 54265664

IUPAC2,3,5,6-tetrafluoro-4-[(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]benzenesulfonate
SMILESCc1ccc(C(c2ccc(OC(C)(C)C)cc2)(c2ccc(OC(C)(C)C)cc2)c2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1
InChIInChI=1S/C34H34F4O5S/c1-20-8-10-21(11-9-20)34(22-12-16-24(17-13-22)42-32(2,3)4,23-14-18-25(19-15-23)43-33(5,6)7)26-27(35)29(37)31(44(39,40)41)30(38)28(26)36/h8-19H,1-7H3,(H,39,40,41)/p-1
InChIKeyRGOSZQRRNRDQLU-UHFFFAOYSA-M
MW629.69 g/mol
LogP8.19
Rot. Bonds7

About 2,3,5,6-tetrafluoro-4-[(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]benzenesulfonate

2,3,5,6-tetrafluoro-4-[(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]benzenesulfonate (PubChem CID 54265664) has the molecular formula C34H33F4O5S- and a molecular weight of 629.69 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]benzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]benzenesulfonate
PubChem CID54265664
Molecular FormulaC34H33F4O5S-
Molecular Weight629.69 g/mol
Exact Mass629.20
IUPAC Name2,3,5,6-tetrafluoro-4-[(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]benzenesulfonate
SMILESCc1ccc(C(c2ccc(OC(C)(C)C)cc2)(c2ccc(OC(C)(C)C)cc2)c2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1
InChIInChI=1S/C34H34F4O5S/c1-20-8-10-21(11-9-20)34(22-12-16-24(17-13-22)42-32(2,3)4,23-14-18-25(19-15-23)43-33(5,6)7)26-27(35)29(37)31(44(39,40)41)30(38)28(26)36/h8-19H,1-7H3,(H,39,40,41)/p-1
InChIKeyRGOSZQRRNRDQLU-UHFFFAOYSA-M
XLogP8.19
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.69
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]benzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]benzenesulfonate (CID 54265664) is 2,3,5,6-tetrafluoro-4-[(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]benzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]benzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]benzenesulfonate is Cc1ccc(C(c2ccc(OC(C)(C)C)cc2)(c2ccc(OC(C)(C)C)cc2)c2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]benzenesulfonate?
The InChIKey is RGOSZQRRNRDQLU-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H34F4O5S/c1-20-8-10-21(11-9-20)34(22-12-16-24(17-13-22)42-32(2,3)4,23-14-18-25(19-15-23)43-33(5,6)7)26-27(35)29(37)31(44(39,40)41)30(38)28(26)36/h8-19H,1-7H3,(H,39,40,41)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]benzenesulfonate?
2,3,5,6-tetrafluoro-4-[(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]benzenesulfonate has a molecular weight of 629.69 g/mol, XLogP of 8.19, 7 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-[(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]benzenesulfonate is sourced from PubChem (CID 54265664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).