3-[5-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid

C44H28F6N2O6S — CID 59165233

IUPAC3-[5-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid
SMILESCc1ccc(-c2cccc(Oc3ccc(C(c4ccc(Oc5cccc(C)c5C#N)cc4)(C(F)(F)F)C(F)(F)F)cc3)c2C#N)cc1C(=O)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C44H28F6N2O6S/c1-26-6-3-10-39(37(26)24-51)57-32-18-14-30(15-19-32)42(43(45,46)47,44(48,49)50)31-16-20-33(21-17-31)58-40-11-5-9-35(38(40)25-52)28-13-12-27(2)36(23-28)41(53)29-7-4-8-34(22-29)59(54,55)56/h3-23H,1-2H3,(H,54,55,56)
InChIKeyLSNBRPUSWVSSGD-UHFFFAOYSA-N
MW826.77 g/mol
LogP11.19
Rot. Bonds10

About 3-[5-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid

3-[5-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid (PubChem CID 59165233) has the molecular formula C44H28F6N2O6S and a molecular weight of 826.77 g/mol. Its IUPAC name is 3-[5-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[5-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid
PubChem CID59165233
Molecular FormulaC44H28F6N2O6S
Molecular Weight826.77 g/mol
Exact Mass826.16
IUPAC Name3-[5-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid
SMILESCc1ccc(-c2cccc(Oc3ccc(C(c4ccc(Oc5cccc(C)c5C#N)cc4)(C(F)(F)F)C(F)(F)F)cc3)c2C#N)cc1C(=O)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C44H28F6N2O6S/c1-26-6-3-10-39(37(26)24-51)57-32-18-14-30(15-19-32)42(43(45,46)47,44(48,49)50)31-16-20-33(21-17-31)58-40-11-5-9-35(38(40)25-52)28-13-12-27(2)36(23-28)41(53)29-7-4-8-34(22-29)59(54,55)56/h3-23H,1-2H3,(H,54,55,56)
InChIKeyLSNBRPUSWVSSGD-UHFFFAOYSA-N
XLogP11.19
TPSA137.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.77
LogP ≤ 511.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid?
The IUPAC name of 3-[5-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid (CID 59165233) is 3-[5-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid.
What is the SMILES notation for 3-[5-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid?
The canonical SMILES for 3-[5-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid is Cc1ccc(-c2cccc(Oc3ccc(C(c4ccc(Oc5cccc(C)c5C#N)cc4)(C(F)(F)F)C(F)(F)F)cc3)c2C#N)cc1C(=O)c1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-[5-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid?
The InChIKey is LSNBRPUSWVSSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28F6N2O6S/c1-26-6-3-10-39(37(26)24-51)57-32-18-14-30(15-19-32)42(43(45,46)47,44(48,49)50)31-16-20-33(21-17-31)58-40-11-5-9-35(38(40)25-52)28-13-12-27(2)36(23-28)41(53)29-7-4-8-34(22-29)59(54,55)56/h3-23H,1-2H3,(H,54,55,56).
What are the key properties of 3-[5-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid?
3-[5-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid has a molecular weight of 826.77 g/mol, XLogP of 11.19, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-cyano-3-[4-[2-[4-(2-cyano-3-methylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-methylbenzoyl]benzenesulfonic acid is sourced from PubChem (CID 59165233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).