2,2-dimethylpropyl 5-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-2-methylbenzenesulfonate

C55H46F6O7S — CID 58159358

IUPAC2,2-dimethylpropyl 5-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-2-methylbenzenesulfonate
SMILESCc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(Cc7ccc(C)c(S(=O)(=O)OCC(C)(C)C)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C55H46F6O7S/c1-35-6-12-39(13-7-35)50(62)41-16-24-45(25-17-41)67-47-28-20-43(21-29-47)53(54(56,57)58,55(59,60)61)44-22-30-48(31-23-44)68-46-26-18-42(19-27-46)51(63)40-14-10-37(11-15-40)32-38-9-8-36(2)49(33-38)69(64,65)66-34-52(3,4)5/h6-31,33H,32,34H2,1-5H3
InChIKeyAIKOJDMQADFSSS-UHFFFAOYSA-N
MW965.02 g/mol
LogP14.10
Rot. Bonds15

About 2,2-dimethylpropyl 5-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-2-methylbenzenesulfonate

2,2-dimethylpropyl 5-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-2-methylbenzenesulfonate (PubChem CID 58159358) has the molecular formula C55H46F6O7S and a molecular weight of 965.02 g/mol. Its IUPAC name is 2,2-dimethylpropyl 5-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-2-methylbenzenesulfonate.

Molecular Properties

Compound Name2,2-dimethylpropyl 5-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-2-methylbenzenesulfonate
PubChem CID58159358
Molecular FormulaC55H46F6O7S
Molecular Weight965.02 g/mol
Exact Mass964.29
IUPAC Name2,2-dimethylpropyl 5-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-2-methylbenzenesulfonate
SMILESCc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(Cc7ccc(C)c(S(=O)(=O)OCC(C)(C)C)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C55H46F6O7S/c1-35-6-12-39(13-7-35)50(62)41-16-24-45(25-17-41)67-47-28-20-43(21-29-47)53(54(56,57)58,55(59,60)61)44-22-30-48(31-23-44)68-46-26-18-42(19-27-46)51(63)40-14-10-37(11-15-40)32-38-9-8-36(2)49(33-38)69(64,65)66-34-52(3,4)5/h6-31,33H,32,34H2,1-5H3
InChIKeyAIKOJDMQADFSSS-UHFFFAOYSA-N
XLogP14.10
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.02
LogP ≤ 514.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2,2-dimethylpropyl 5-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-2-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 5-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-2-methylbenzenesulfonate?
The IUPAC name of 2,2-dimethylpropyl 5-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-2-methylbenzenesulfonate (CID 58159358) is 2,2-dimethylpropyl 5-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-2-methylbenzenesulfonate.
What is the SMILES notation for 2,2-dimethylpropyl 5-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-2-methylbenzenesulfonate?
The canonical SMILES for 2,2-dimethylpropyl 5-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-2-methylbenzenesulfonate is Cc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(Cc7ccc(C)c(S(=O)(=O)OCC(C)(C)C)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 2,2-dimethylpropyl 5-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-2-methylbenzenesulfonate?
The InChIKey is AIKOJDMQADFSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H46F6O7S/c1-35-6-12-39(13-7-35)50(62)41-16-24-45(25-17-41)67-47-28-20-43(21-29-47)53(54(56,57)58,55(59,60)61)44-22-30-48(31-23-44)68-46-26-18-42(19-27-46)51(63)40-14-10-37(11-15-40)32-38-9-8-36(2)49(33-38)69(64,65)66-34-52(3,4)5/h6-31,33H,32,34H2,1-5H3.
What are the key properties of 2,2-dimethylpropyl 5-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-2-methylbenzenesulfonate?
2,2-dimethylpropyl 5-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-2-methylbenzenesulfonate has a molecular weight of 965.02 g/mol, XLogP of 14.10, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 5-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]-2-methylbenzenesulfonate is sourced from PubChem (CID 58159358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).