4-[2-[4-[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[4-(4-tert-butylbenzoyl)phenoxy]phenoxy]-2,3-dimethylbutan-2-yl]benzoyl]phenoxy]-5-hydroxyphenyl]-2-methylbenzenesulfonic acid

C63H54F6O9S — CID 89408054

IUPAC4-[2-[4-[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[4-(4-tert-butylbenzoyl)phenoxy]phenoxy]-2,3-dimethylbutan-2-yl]benzoyl]phenoxy]-5-hydroxyphenyl]-2-methylbenzenesulfonic acid
SMILESCc1cc(-c2cc(O)ccc2Oc2ccc(C(=O)c3ccc(C(C)(C)C(C)(C)Oc4ccc(Oc5ccc(C(=O)c6ccc(C(C)(C)C)cc6)cc5)c(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)c4)cc3)cc2)ccc1S(=O)(=O)O
InChIInChI=1S/C63H54F6O9S/c1-37-31-42(17-30-56(37)79(73,74)75)52-35-48(70)22-28-54(52)76-49-23-13-41(14-24-49)58(72)39-11-20-45(21-12-39)60(5,6)61(7,8)78-51-27-29-55(53(36-51)43-32-46(62(64,65)66)34-47(33-43)63(67,68)69)77-50-25-15-40(16-26-50)57(71)38-9-18-44(19-10-38)59(2,3)4/h9-36,70H,1-8H3,(H,73,74,75)
InChIKeyKLVVDLZLJNBGGD-UHFFFAOYSA-N
MW1101.17 g/mol
LogP16.80
Rot. Bonds15

About 4-[2-[4-[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[4-(4-tert-butylbenzoyl)phenoxy]phenoxy]-2,3-dimethylbutan-2-yl]benzoyl]phenoxy]-5-hydroxyphenyl]-2-methylbenzenesulfonic acid

4-[2-[4-[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[4-(4-tert-butylbenzoyl)phenoxy]phenoxy]-2,3-dimethylbutan-2-yl]benzoyl]phenoxy]-5-hydroxyphenyl]-2-methylbenzenesulfonic acid (PubChem CID 89408054) has the molecular formula C63H54F6O9S and a molecular weight of 1101.17 g/mol. Its IUPAC name is 4-[2-[4-[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[4-(4-tert-butylbenzoyl)phenoxy]phenoxy]-2,3-dimethylbutan-2-yl]benzoyl]phenoxy]-5-hydroxyphenyl]-2-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-[2-[4-[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[4-(4-tert-butylbenzoyl)phenoxy]phenoxy]-2,3-dimethylbutan-2-yl]benzoyl]phenoxy]-5-hydroxyphenyl]-2-methylbenzenesulfonic acid
PubChem CID89408054
Molecular FormulaC63H54F6O9S
Molecular Weight1101.17 g/mol
Exact Mass1100.34
IUPAC Name4-[2-[4-[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[4-(4-tert-butylbenzoyl)phenoxy]phenoxy]-2,3-dimethylbutan-2-yl]benzoyl]phenoxy]-5-hydroxyphenyl]-2-methylbenzenesulfonic acid
SMILESCc1cc(-c2cc(O)ccc2Oc2ccc(C(=O)c3ccc(C(C)(C)C(C)(C)Oc4ccc(Oc5ccc(C(=O)c6ccc(C(C)(C)C)cc6)cc5)c(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)c4)cc3)cc2)ccc1S(=O)(=O)O
InChIInChI=1S/C63H54F6O9S/c1-37-31-42(17-30-56(37)79(73,74)75)52-35-48(70)22-28-54(52)76-49-23-13-41(14-24-49)58(72)39-11-20-45(21-12-39)60(5,6)61(7,8)78-51-27-29-55(53(36-51)43-32-46(62(64,65)66)34-47(33-43)63(67,68)69)77-50-25-15-40(16-26-50)57(71)38-9-18-44(19-10-38)59(2,3)4/h9-36,70H,1-8H3,(H,73,74,75)
InChIKeyKLVVDLZLJNBGGD-UHFFFAOYSA-N
XLogP16.80
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001101.17
LogP ≤ 516.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[2-[4-[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[4-(4-tert-butylbenzoyl)phenoxy]phenoxy]-2,3-dimethylbutan-2-yl]benzoyl]phenoxy]-5-hydroxyphenyl]-2-methylbenzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[4-(4-tert-butylbenzoyl)phenoxy]phenoxy]-2,3-dimethylbutan-2-yl]benzoyl]phenoxy]-5-hydroxyphenyl]-2-methylbenzenesulfonic acid?
The IUPAC name of 4-[2-[4-[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[4-(4-tert-butylbenzoyl)phenoxy]phenoxy]-2,3-dimethylbutan-2-yl]benzoyl]phenoxy]-5-hydroxyphenyl]-2-methylbenzenesulfonic acid (CID 89408054) is 4-[2-[4-[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[4-(4-tert-butylbenzoyl)phenoxy]phenoxy]-2,3-dimethylbutan-2-yl]benzoyl]phenoxy]-5-hydroxyphenyl]-2-methylbenzenesulfonic acid.
What is the SMILES notation for 4-[2-[4-[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[4-(4-tert-butylbenzoyl)phenoxy]phenoxy]-2,3-dimethylbutan-2-yl]benzoyl]phenoxy]-5-hydroxyphenyl]-2-methylbenzenesulfonic acid?
The canonical SMILES for 4-[2-[4-[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[4-(4-tert-butylbenzoyl)phenoxy]phenoxy]-2,3-dimethylbutan-2-yl]benzoyl]phenoxy]-5-hydroxyphenyl]-2-methylbenzenesulfonic acid is Cc1cc(-c2cc(O)ccc2Oc2ccc(C(=O)c3ccc(C(C)(C)C(C)(C)Oc4ccc(Oc5ccc(C(=O)c6ccc(C(C)(C)C)cc6)cc5)c(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)c4)cc3)cc2)ccc1S(=O)(=O)O.
What is the InChIKey of 4-[2-[4-[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[4-(4-tert-butylbenzoyl)phenoxy]phenoxy]-2,3-dimethylbutan-2-yl]benzoyl]phenoxy]-5-hydroxyphenyl]-2-methylbenzenesulfonic acid?
The InChIKey is KLVVDLZLJNBGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H54F6O9S/c1-37-31-42(17-30-56(37)79(73,74)75)52-35-48(70)22-28-54(52)76-49-23-13-41(14-24-49)58(72)39-11-20-45(21-12-39)60(5,6)61(7,8)78-51-27-29-55(53(36-51)43-32-46(62(64,65)66)34-47(33-43)63(67,68)69)77-50-25-15-40(16-26-50)57(71)38-9-18-44(19-10-38)59(2,3)4/h9-36,70H,1-8H3,(H,73,74,75).
What are the key properties of 4-[2-[4-[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[4-(4-tert-butylbenzoyl)phenoxy]phenoxy]-2,3-dimethylbutan-2-yl]benzoyl]phenoxy]-5-hydroxyphenyl]-2-methylbenzenesulfonic acid?
4-[2-[4-[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[4-(4-tert-butylbenzoyl)phenoxy]phenoxy]-2,3-dimethylbutan-2-yl]benzoyl]phenoxy]-5-hydroxyphenyl]-2-methylbenzenesulfonic acid has a molecular weight of 1101.17 g/mol, XLogP of 16.80, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-4-[4-(4-tert-butylbenzoyl)phenoxy]phenoxy]-2,3-dimethylbutan-2-yl]benzoyl]phenoxy]-5-hydroxyphenyl]-2-methylbenzenesulfonic acid is sourced from PubChem (CID 89408054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).