[4-[2-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-tert-butylbenzenesulfonate

C35H34F6O6S2 — CID 19006644

IUPAC[4-[2-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-tert-butylbenzenesulfonate
SMILESCC(C)(C)c1ccc(S(=O)(=O)Oc2ccc(C(c3ccc(OS(=O)(=O)c4ccc(C(C)(C)C)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C35H34F6O6S2/c1-31(2,3)23-11-19-29(20-12-23)48(42,43)46-27-15-7-25(8-16-27)33(34(36,37)38,35(39,40)41)26-9-17-28(18-10-26)47-49(44,45)30-21-13-24(14-22-30)32(4,5)6/h7-22H,1-6H3
InChIKeyWCBKBSLRHVAVES-UHFFFAOYSA-N
MW728.77 g/mol
LogP9.23
Rot. Bonds8

About [4-[2-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-tert-butylbenzenesulfonate

[4-[2-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-tert-butylbenzenesulfonate (PubChem CID 19006644) has the molecular formula C35H34F6O6S2 and a molecular weight of 728.77 g/mol. Its IUPAC name is [4-[2-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-tert-butylbenzenesulfonate.

Molecular Properties

Compound Name[4-[2-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-tert-butylbenzenesulfonate
PubChem CID19006644
Molecular FormulaC35H34F6O6S2
Molecular Weight728.77 g/mol
Exact Mass728.17
IUPAC Name[4-[2-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-tert-butylbenzenesulfonate
SMILESCC(C)(C)c1ccc(S(=O)(=O)Oc2ccc(C(c3ccc(OS(=O)(=O)c4ccc(C(C)(C)C)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C35H34F6O6S2/c1-31(2,3)23-11-19-29(20-12-23)48(42,43)46-27-15-7-25(8-16-27)33(34(36,37)38,35(39,40)41)26-9-17-28(18-10-26)47-49(44,45)30-21-13-24(14-22-30)32(4,5)6/h7-22H,1-6H3
InChIKeyWCBKBSLRHVAVES-UHFFFAOYSA-N
XLogP9.23
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.77
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-tert-butylbenzenesulfonate?
The IUPAC name of [4-[2-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-tert-butylbenzenesulfonate (CID 19006644) is [4-[2-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-tert-butylbenzenesulfonate.
What is the SMILES notation for [4-[2-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-tert-butylbenzenesulfonate?
The canonical SMILES for [4-[2-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-tert-butylbenzenesulfonate is CC(C)(C)c1ccc(S(=O)(=O)Oc2ccc(C(c3ccc(OS(=O)(=O)c4ccc(C(C)(C)C)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-[2-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-tert-butylbenzenesulfonate?
The InChIKey is WCBKBSLRHVAVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F6O6S2/c1-31(2,3)23-11-19-29(20-12-23)48(42,43)46-27-15-7-25(8-16-27)33(34(36,37)38,35(39,40)41)26-9-17-28(18-10-26)47-49(44,45)30-21-13-24(14-22-30)32(4,5)6/h7-22H,1-6H3.
What are the key properties of [4-[2-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-tert-butylbenzenesulfonate?
[4-[2-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-tert-butylbenzenesulfonate has a molecular weight of 728.77 g/mol, XLogP of 9.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(4-tert-butylphenyl)sulfonyloxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-tert-butylbenzenesulfonate is sourced from PubChem (CID 19006644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).