2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylbenzenesulfonic acid

C44H36F6O9S2 — CID 58185841

IUPAC2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylbenzenesulfonic acid
SMILESCOc1ccc(C(C)(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(c6ccc(OC)cc6)C(F)(F)F)cc5)c(S(=O)(=O)O)c4)cc3)cc2)C(F)(F)F)cc1
InChIInChI=1S/C44H36F6O9S2/c1-41(43(45,46)47,28-5-13-32(56-3)14-6-28)30-9-17-34(18-10-30)58-35-21-23-37(24-22-35)60(51,52)38-25-26-39(40(27-38)61(53,54)55)59-36-19-11-31(12-20-36)42(2,44(48,49)50)29-7-15-33(57-4)16-8-29/h5-27H,1-4H3,(H,53,54,55)
InChIKeyIHGHVQGOGHXXBC-UHFFFAOYSA-N
MW886.89 g/mol
LogP11.10
Rot. Bonds13

About 2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylbenzenesulfonic acid

2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylbenzenesulfonic acid (PubChem CID 58185841) has the molecular formula C44H36F6O9S2 and a molecular weight of 886.89 g/mol. Its IUPAC name is 2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylbenzenesulfonic acid
PubChem CID58185841
Molecular FormulaC44H36F6O9S2
Molecular Weight886.89 g/mol
Exact Mass886.17
IUPAC Name2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylbenzenesulfonic acid
SMILESCOc1ccc(C(C)(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(c6ccc(OC)cc6)C(F)(F)F)cc5)c(S(=O)(=O)O)c4)cc3)cc2)C(F)(F)F)cc1
InChIInChI=1S/C44H36F6O9S2/c1-41(43(45,46)47,28-5-13-32(56-3)14-6-28)30-9-17-34(18-10-30)58-35-21-23-37(24-22-35)60(51,52)38-25-26-39(40(27-38)61(53,54)55)59-36-19-11-31(12-20-36)42(2,44(48,49)50)29-7-15-33(57-4)16-8-29/h5-27H,1-4H3,(H,53,54,55)
InChIKeyIHGHVQGOGHXXBC-UHFFFAOYSA-N
XLogP11.10
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.89
LogP ≤ 511.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylbenzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylbenzenesulfonic acid?
The IUPAC name of 2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylbenzenesulfonic acid (CID 58185841) is 2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylbenzenesulfonic acid.
What is the SMILES notation for 2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylbenzenesulfonic acid?
The canonical SMILES for 2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylbenzenesulfonic acid is COc1ccc(C(C)(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(c6ccc(OC)cc6)C(F)(F)F)cc5)c(S(=O)(=O)O)c4)cc3)cc2)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylbenzenesulfonic acid?
The InChIKey is IHGHVQGOGHXXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36F6O9S2/c1-41(43(45,46)47,28-5-13-32(56-3)14-6-28)30-9-17-34(18-10-30)58-35-21-23-37(24-22-35)60(51,52)38-25-26-39(40(27-38)61(53,54)55)59-36-19-11-31(12-20-36)42(2,44(48,49)50)29-7-15-33(57-4)16-8-29/h5-27H,1-4H3,(H,53,54,55).
What are the key properties of 2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylbenzenesulfonic acid?
2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylbenzenesulfonic acid has a molecular weight of 886.89 g/mol, XLogP of 11.10, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[4-[1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylbenzenesulfonic acid is sourced from PubChem (CID 58185841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).