3-[2-[3-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenoxy]-6-methylphenyl]sulfonylbenzenesulfonic acid

C42H29F6NO9S2 — CID 58711264

IUPAC3-[2-[3-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenoxy]-6-methylphenyl]sulfonylbenzenesulfonic acid
SMILESCOc1ccc(C(c2ccc(Oc3cccc(Oc4cccc(Oc5cccc(C)c5S(=O)(=O)c5cccc(S(=O)(=O)O)c5)c4)c3C#N)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C42H29F6NO9S2/c1-26-7-3-14-38(39(26)59(50,51)33-10-5-11-34(24-33)60(52,53)54)58-32-9-4-8-31(23-32)57-37-13-6-12-36(35(37)25-49)56-30-21-17-28(18-22-30)40(41(43,44)45,42(46,47)48)27-15-19-29(55-2)20-16-27/h3-24H,1-2H3,(H,52,53,54)
InChIKeyJPWNEAXTLRSTQT-UHFFFAOYSA-N
MW869.81 g/mol
LogP10.74
Rot. Bonds12

About 3-[2-[3-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenoxy]-6-methylphenyl]sulfonylbenzenesulfonic acid

3-[2-[3-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenoxy]-6-methylphenyl]sulfonylbenzenesulfonic acid (PubChem CID 58711264) has the molecular formula C42H29F6NO9S2 and a molecular weight of 869.81 g/mol. Its IUPAC name is 3-[2-[3-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenoxy]-6-methylphenyl]sulfonylbenzenesulfonic acid.

Molecular Properties

Compound Name3-[2-[3-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenoxy]-6-methylphenyl]sulfonylbenzenesulfonic acid
PubChem CID58711264
Molecular FormulaC42H29F6NO9S2
Molecular Weight869.81 g/mol
Exact Mass869.12
IUPAC Name3-[2-[3-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenoxy]-6-methylphenyl]sulfonylbenzenesulfonic acid
SMILESCOc1ccc(C(c2ccc(Oc3cccc(Oc4cccc(Oc5cccc(C)c5S(=O)(=O)c5cccc(S(=O)(=O)O)c5)c4)c3C#N)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C42H29F6NO9S2/c1-26-7-3-14-38(39(26)59(50,51)33-10-5-11-34(24-33)60(52,53)54)58-32-9-4-8-31(23-32)57-37-13-6-12-36(35(37)25-49)56-30-21-17-28(18-22-30)40(41(43,44)45,42(46,47)48)27-15-19-29(55-2)20-16-27/h3-24H,1-2H3,(H,52,53,54)
InChIKeyJPWNEAXTLRSTQT-UHFFFAOYSA-N
XLogP10.74
TPSA149.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.81
LogP ≤ 510.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[2-[3-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenoxy]-6-methylphenyl]sulfonylbenzenesulfonic acid?
The IUPAC name of 3-[2-[3-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenoxy]-6-methylphenyl]sulfonylbenzenesulfonic acid (CID 58711264) is 3-[2-[3-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenoxy]-6-methylphenyl]sulfonylbenzenesulfonic acid.
What is the SMILES notation for 3-[2-[3-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenoxy]-6-methylphenyl]sulfonylbenzenesulfonic acid?
The canonical SMILES for 3-[2-[3-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenoxy]-6-methylphenyl]sulfonylbenzenesulfonic acid is COc1ccc(C(c2ccc(Oc3cccc(Oc4cccc(Oc5cccc(C)c5S(=O)(=O)c5cccc(S(=O)(=O)O)c5)c4)c3C#N)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 3-[2-[3-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenoxy]-6-methylphenyl]sulfonylbenzenesulfonic acid?
The InChIKey is JPWNEAXTLRSTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29F6NO9S2/c1-26-7-3-14-38(39(26)59(50,51)33-10-5-11-34(24-33)60(52,53)54)58-32-9-4-8-31(23-32)57-37-13-6-12-36(35(37)25-49)56-30-21-17-28(18-22-30)40(41(43,44)45,42(46,47)48)27-15-19-29(55-2)20-16-27/h3-24H,1-2H3,(H,52,53,54).
What are the key properties of 3-[2-[3-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenoxy]-6-methylphenyl]sulfonylbenzenesulfonic acid?
3-[2-[3-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenoxy]-6-methylphenyl]sulfonylbenzenesulfonic acid has a molecular weight of 869.81 g/mol, XLogP of 10.74, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[2-cyano-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenoxy]phenoxy]-6-methylphenyl]sulfonylbenzenesulfonic acid is sourced from PubChem (CID 58711264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).