4-[4-[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]-2-(trioxidanylsulfanyl)phenyl]benzenesulfonic acid

C50H32F6N2O9S2 — CID 58795304

IUPAC4-[4-[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]-2-(trioxidanylsulfanyl)phenyl]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)c1ccc(-c2ccc(S(=O)(=O)O)cc2)c(SOOO)c1
InChIInChI=1S/C50H32F6N2O9S2/c1-29-5-3-7-44(42(29)27-57)64-36-18-14-34(15-19-36)48(49(51,52)53,50(54,55)56)35-16-20-37(21-17-35)65-45-8-4-6-39(43(45)28-58)32-10-9-30(2)41(25-32)47(59)33-13-24-40(46(26-33)68-67-66-60)31-11-22-38(23-12-31)69(61,62)63/h3-26,60H,1-2H3,(H,61,62,63)
InChIKeyBDCDRQJTZAATRC-UHFFFAOYSA-N
MW982.93 g/mol
LogP13.28
Rot. Bonds14

About 4-[4-[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]-2-(trioxidanylsulfanyl)phenyl]benzenesulfonic acid

4-[4-[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]-2-(trioxidanylsulfanyl)phenyl]benzenesulfonic acid (PubChem CID 58795304) has the molecular formula C50H32F6N2O9S2 and a molecular weight of 982.93 g/mol. Its IUPAC name is 4-[4-[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]-2-(trioxidanylsulfanyl)phenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[4-[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]-2-(trioxidanylsulfanyl)phenyl]benzenesulfonic acid
PubChem CID58795304
Molecular FormulaC50H32F6N2O9S2
Molecular Weight982.93 g/mol
Exact Mass982.15
IUPAC Name4-[4-[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]-2-(trioxidanylsulfanyl)phenyl]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)c1ccc(-c2ccc(S(=O)(=O)O)cc2)c(SOOO)c1
InChIInChI=1S/C50H32F6N2O9S2/c1-29-5-3-7-44(42(29)27-57)64-36-18-14-34(15-19-36)48(49(51,52)53,50(54,55)56)35-16-20-37(21-17-35)65-45-8-4-6-39(43(45)28-58)32-10-9-30(2)41(25-32)47(59)33-13-24-40(46(26-33)68-67-66-60)31-11-22-38(23-12-31)69(61,62)63/h3-26,60H,1-2H3,(H,61,62,63)
InChIKeyBDCDRQJTZAATRC-UHFFFAOYSA-N
XLogP13.28
TPSA176.17 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.93
LogP ≤ 513.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 4-[4-[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]-2-(trioxidanylsulfanyl)phenyl]benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[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]-2-(trioxidanylsulfanyl)phenyl]benzenesulfonic acid?
The IUPAC name of 4-[4-[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]-2-(trioxidanylsulfanyl)phenyl]benzenesulfonic acid (CID 58795304) is 4-[4-[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]-2-(trioxidanylsulfanyl)phenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[4-[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]-2-(trioxidanylsulfanyl)phenyl]benzenesulfonic acid?
The canonical SMILES for 4-[4-[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]-2-(trioxidanylsulfanyl)phenyl]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)c1ccc(-c2ccc(S(=O)(=O)O)cc2)c(SOOO)c1.
What is the InChIKey of 4-[4-[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]-2-(trioxidanylsulfanyl)phenyl]benzenesulfonic acid?
The InChIKey is BDCDRQJTZAATRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32F6N2O9S2/c1-29-5-3-7-44(42(29)27-57)64-36-18-14-34(15-19-36)48(49(51,52)53,50(54,55)56)35-16-20-37(21-17-35)65-45-8-4-6-39(43(45)28-58)32-10-9-30(2)41(25-32)47(59)33-13-24-40(46(26-33)68-67-66-60)31-11-22-38(23-12-31)69(61,62)63/h3-26,60H,1-2H3,(H,61,62,63).
What are the key properties of 4-[4-[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]-2-(trioxidanylsulfanyl)phenyl]benzenesulfonic acid?
4-[4-[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]-2-(trioxidanylsulfanyl)phenyl]benzenesulfonic acid has a molecular weight of 982.93 g/mol, XLogP of 13.28, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[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]-2-(trioxidanylsulfanyl)phenyl]benzenesulfonic acid is sourced from PubChem (CID 58795304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).