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

C66H60F6O10S2 — CID 59412153

IUPAC2,2-dimethylpropyl 2-[2-(2,2-dimethylpropoxysulfonyl)-4-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]phenyl]-5-methylbenzenesulfonate
SMILESCc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(Cc7ccc(-c8ccc(C)cc8S(=O)(=O)OCC(C)(C)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/C66H60F6O10S2/c1-42-9-15-46(16-10-42)60(73)48-19-27-52(28-20-48)81-54-31-23-50(24-32-54)64(65(67,68)69,66(70,71)72)51-25-33-55(34-26-51)82-53-29-21-49(22-30-53)61(74)47-17-12-44(13-18-47)38-45-14-36-57(59(39-45)84(77,78)80-41-63(6,7)8)56-35-11-43(2)37-58(56)83(75,76)79-40-62(3,4)5/h9-37,39H,38,40-41H2,1-8H3
InChIKeyGLEYKANYZYZRHH-UHFFFAOYSA-N
MW1191.32 g/mol
LogP16.52
Rot. Bonds19

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

2,2-dimethylpropyl 2-[2-(2,2-dimethylpropoxysulfonyl)-4-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]phenyl]-5-methylbenzenesulfonate (PubChem CID 59412153) has the molecular formula C66H60F6O10S2 and a molecular weight of 1191.32 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-[2-(2,2-dimethylpropoxysulfonyl)-4-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]phenyl]-5-methylbenzenesulfonate.

Molecular Properties

Compound Name2,2-dimethylpropyl 2-[2-(2,2-dimethylpropoxysulfonyl)-4-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]phenyl]-5-methylbenzenesulfonate
PubChem CID59412153
Molecular FormulaC66H60F6O10S2
Molecular Weight1191.32 g/mol
Exact Mass1190.35
IUPAC Name2,2-dimethylpropyl 2-[2-(2,2-dimethylpropoxysulfonyl)-4-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]phenyl]-5-methylbenzenesulfonate
SMILESCc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(Cc7ccc(-c8ccc(C)cc8S(=O)(=O)OCC(C)(C)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/C66H60F6O10S2/c1-42-9-15-46(16-10-42)60(73)48-19-27-52(28-20-48)81-54-31-23-50(24-32-54)64(65(67,68)69,66(70,71)72)51-25-33-55(34-26-51)82-53-29-21-49(22-30-53)61(74)47-17-12-44(13-18-47)38-45-14-36-57(59(39-45)84(77,78)80-41-63(6,7)8)56-35-11-43(2)37-58(56)83(75,76)79-40-62(3,4)5/h9-37,39H,38,40-41H2,1-8H3
InChIKeyGLEYKANYZYZRHH-UHFFFAOYSA-N
XLogP16.52
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001191.32
LogP ≤ 516.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2-[2-(2,2-dimethylpropoxysulfonyl)-4-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]phenyl]-5-methylbenzenesulfonate?
The IUPAC name of 2,2-dimethylpropyl 2-[2-(2,2-dimethylpropoxysulfonyl)-4-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]phenyl]-5-methylbenzenesulfonate (CID 59412153) is 2,2-dimethylpropyl 2-[2-(2,2-dimethylpropoxysulfonyl)-4-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]phenyl]-5-methylbenzenesulfonate.
What is the SMILES notation for 2,2-dimethylpropyl 2-[2-(2,2-dimethylpropoxysulfonyl)-4-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]phenyl]-5-methylbenzenesulfonate?
The canonical SMILES for 2,2-dimethylpropyl 2-[2-(2,2-dimethylpropoxysulfonyl)-4-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]phenyl]-5-methylbenzenesulfonate is Cc1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(Cc7ccc(-c8ccc(C)cc8S(=O)(=O)OCC(C)(C)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 2-[2-(2,2-dimethylpropoxysulfonyl)-4-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]phenyl]-5-methylbenzenesulfonate?
The InChIKey is GLEYKANYZYZRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H60F6O10S2/c1-42-9-15-46(16-10-42)60(73)48-19-27-52(28-20-48)81-54-31-23-50(24-32-54)64(65(67,68)69,66(70,71)72)51-25-33-55(34-26-51)82-53-29-21-49(22-30-53)61(74)47-17-12-44(13-18-47)38-45-14-36-57(59(39-45)84(77,78)80-41-63(6,7)8)56-35-11-43(2)37-58(56)83(75,76)79-40-62(3,4)5/h9-37,39H,38,40-41H2,1-8H3.
What are the key properties of 2,2-dimethylpropyl 2-[2-(2,2-dimethylpropoxysulfonyl)-4-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]phenyl]-5-methylbenzenesulfonate?
2,2-dimethylpropyl 2-[2-(2,2-dimethylpropoxysulfonyl)-4-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]phenyl]-5-methylbenzenesulfonate has a molecular weight of 1191.32 g/mol, XLogP of 16.52, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 2-[2-(2,2-dimethylpropoxysulfonyl)-4-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]methyl]phenyl]-5-methylbenzenesulfonate is sourced from PubChem (CID 59412153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).