1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[4-(4-methoxyphenoxy)phenoxy]phenoxy]phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid

C38H26F12O9S2 — CID 58983620

IUPAC1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[4-(4-methoxyphenoxy)phenoxy]phenoxy]phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid
SMILESCOc1ccc(Oc2ccc(Oc3ccc(Oc4ccc(S(=O)(=O)c5ccc(C)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c5)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H26F12O9S2/c1-22-3-18-31(21-32(22)33(39,40)34(41,42)35(43,44)36(45,46)37(47,48)38(49,50)61(53,54)55)60(51,52)30-19-16-29(17-20-30)59-28-14-12-27(13-15-28)58-26-10-8-25(9-11-26)57-24-6-4-23(56-2)5-7-24/h3-21H,1-2H3,(H,53,54,55)
InChIKeyMSOVWPSGBCMRED-UHFFFAOYSA-N
MW918.73 g/mol
LogP11.33
Rot. Bonds16

About 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[4-(4-methoxyphenoxy)phenoxy]phenoxy]phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid

1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[4-(4-methoxyphenoxy)phenoxy]phenoxy]phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid (PubChem CID 58983620) has the molecular formula C38H26F12O9S2 and a molecular weight of 918.73 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[4-(4-methoxyphenoxy)phenoxy]phenoxy]phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[4-(4-methoxyphenoxy)phenoxy]phenoxy]phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid
PubChem CID58983620
Molecular FormulaC38H26F12O9S2
Molecular Weight918.73 g/mol
Exact Mass918.08
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[4-(4-methoxyphenoxy)phenoxy]phenoxy]phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid
SMILESCOc1ccc(Oc2ccc(Oc3ccc(Oc4ccc(S(=O)(=O)c5ccc(C)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c5)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H26F12O9S2/c1-22-3-18-31(21-32(22)33(39,40)34(41,42)35(43,44)36(45,46)37(47,48)38(49,50)61(53,54)55)60(51,52)30-19-16-29(17-20-30)59-28-14-12-27(13-15-28)58-26-10-8-25(9-11-26)57-24-6-4-23(56-2)5-7-24/h3-21H,1-2H3,(H,53,54,55)
InChIKeyMSOVWPSGBCMRED-UHFFFAOYSA-N
XLogP11.33
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.73
LogP ≤ 511.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[4-(4-methoxyphenoxy)phenoxy]phenoxy]phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[4-(4-methoxyphenoxy)phenoxy]phenoxy]phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[4-(4-methoxyphenoxy)phenoxy]phenoxy]phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid (CID 58983620) is 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[4-(4-methoxyphenoxy)phenoxy]phenoxy]phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[4-(4-methoxyphenoxy)phenoxy]phenoxy]phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[4-(4-methoxyphenoxy)phenoxy]phenoxy]phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid is COc1ccc(Oc2ccc(Oc3ccc(Oc4ccc(S(=O)(=O)c5ccc(C)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c5)cc4)cc3)cc2)cc1.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[4-(4-methoxyphenoxy)phenoxy]phenoxy]phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid?
The InChIKey is MSOVWPSGBCMRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26F12O9S2/c1-22-3-18-31(21-32(22)33(39,40)34(41,42)35(43,44)36(45,46)37(47,48)38(49,50)61(53,54)55)60(51,52)30-19-16-29(17-20-30)59-28-14-12-27(13-15-28)58-26-10-8-25(9-11-26)57-24-6-4-23(56-2)5-7-24/h3-21H,1-2H3,(H,53,54,55).
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[4-(4-methoxyphenoxy)phenoxy]phenoxy]phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid?
1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[4-(4-methoxyphenoxy)phenoxy]phenoxy]phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid has a molecular weight of 918.73 g/mol, XLogP of 11.33, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[4-(4-methoxyphenoxy)phenoxy]phenoxy]phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid is sourced from PubChem (CID 58983620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).