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

C64H60F6O12S4 — CID 58027920

IUPAC2,2-dimethylpropyl 2-[2-(2,2-dimethylpropoxysulfonyl)-4-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]methyl]phenyl]-5-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(S(=O)(=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/C64H60F6O12S4/c1-42-9-27-52(28-10-42)83(71,72)54-31-23-50(24-32-54)81-48-19-15-46(16-20-48)62(63(65,66)67,64(68,69)70)47-17-21-49(22-18-47)82-51-25-33-55(34-26-51)84(73,74)53-29-12-44(13-30-53)38-45-14-36-57(59(39-45)86(77,78)80-41-61(6,7)8)56-35-11-43(2)37-58(56)85(75,76)79-40-60(3,4)5/h9-37,39H,38,40-41H2,1-8H3
InChIKeyWFKSODRDQJVHPW-UHFFFAOYSA-N
MW1263.43 g/mol
LogP15.72
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-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]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-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]methyl]phenyl]-5-methylbenzenesulfonate (PubChem CID 58027920) has the molecular formula C64H60F6O12S4 and a molecular weight of 1263.43 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-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]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-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]methyl]phenyl]-5-methylbenzenesulfonate
PubChem CID58027920
Molecular FormulaC64H60F6O12S4
Molecular Weight1263.43 g/mol
Exact Mass1262.29
IUPAC Name2,2-dimethylpropyl 2-[2-(2,2-dimethylpropoxysulfonyl)-4-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]methyl]phenyl]-5-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(S(=O)(=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/C64H60F6O12S4/c1-42-9-27-52(28-10-42)83(71,72)54-31-23-50(24-32-54)81-48-19-15-46(16-20-48)62(63(65,66)67,64(68,69)70)47-17-21-49(22-18-47)82-51-25-33-55(34-26-51)84(73,74)53-29-12-44(13-30-53)38-45-14-36-57(59(39-45)86(77,78)80-41-61(6,7)8)56-35-11-43(2)37-58(56)85(75,76)79-40-60(3,4)5/h9-37,39H,38,40-41H2,1-8H3
InChIKeyWFKSODRDQJVHPW-UHFFFAOYSA-N
XLogP15.72
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001263.43
LogP ≤ 515.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]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-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]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-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]methyl]phenyl]-5-methylbenzenesulfonate (CID 58027920) is 2,2-dimethylpropyl 2-[2-(2,2-dimethylpropoxysulfonyl)-4-[[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]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-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]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-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]methyl]phenyl]-5-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(S(=O)(=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-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]methyl]phenyl]-5-methylbenzenesulfonate?
The InChIKey is WFKSODRDQJVHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H60F6O12S4/c1-42-9-27-52(28-10-42)83(71,72)54-31-23-50(24-32-54)81-48-19-15-46(16-20-48)62(63(65,66)67,64(68,69)70)47-17-21-49(22-18-47)82-51-25-33-55(34-26-51)84(73,74)53-29-12-44(13-30-53)38-45-14-36-57(59(39-45)86(77,78)80-41-61(6,7)8)56-35-11-43(2)37-58(56)85(75,76)79-40-60(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-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]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-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]methyl]phenyl]-5-methylbenzenesulfonate has a molecular weight of 1263.43 g/mol, XLogP of 15.72, 19 rotatable bonds, 0 hydrogen bond donors, and 12 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-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]methyl]phenyl]-5-methylbenzenesulfonate is sourced from PubChem (CID 58027920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).