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

C39H26F12O6S — CID 58983643

IUPAC1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[4-(4-methoxyphenyl)phenyl]phenoxy]benzoyl]-2-methylphenyl]hexane-1-sulfonic acid
SMILESCOc1ccc(-c2ccc(-c3ccc(Oc4ccc(C(=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/C39H26F12O6S/c1-22-3-4-28(21-32(22)34(40,41)35(42,43)36(44,45)37(46,47)38(48,49)39(50,51)58(53,54)55)33(52)27-13-19-31(20-14-27)57-30-17-11-26(12-18-30)24-7-5-23(6-8-24)25-9-15-29(56-2)16-10-25/h3-21H,1-2H3,(H,53,54,55)
InChIKeyRAJYCHSPMGUTNT-UHFFFAOYSA-N
MW850.67 g/mol
LogP11.47
Rot. Bonds14

About 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[4-(4-methoxyphenyl)phenyl]phenoxy]benzoyl]-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-methoxyphenyl)phenyl]phenoxy]benzoyl]-2-methylphenyl]hexane-1-sulfonic acid (PubChem CID 58983643) has the molecular formula C39H26F12O6S and a molecular weight of 850.67 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-methoxyphenyl)phenyl]phenoxy]benzoyl]-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-methoxyphenyl)phenyl]phenoxy]benzoyl]-2-methylphenyl]hexane-1-sulfonic acid
PubChem CID58983643
Molecular FormulaC39H26F12O6S
Molecular Weight850.67 g/mol
Exact Mass850.13
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[4-(4-methoxyphenyl)phenyl]phenoxy]benzoyl]-2-methylphenyl]hexane-1-sulfonic acid
SMILESCOc1ccc(-c2ccc(-c3ccc(Oc4ccc(C(=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/C39H26F12O6S/c1-22-3-4-28(21-32(22)34(40,41)35(42,43)36(44,45)37(46,47)38(48,49)39(50,51)58(53,54)55)33(52)27-13-19-31(20-14-27)57-30-17-11-26(12-18-30)24-7-5-23(6-8-24)25-9-15-29(56-2)16-10-25/h3-21H,1-2H3,(H,53,54,55)
InChIKeyRAJYCHSPMGUTNT-UHFFFAOYSA-N
XLogP11.47
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.67
LogP ≤ 511.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxyphenyl)phenyl]phenoxy]benzoyl]-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-methoxyphenyl)phenyl]phenoxy]benzoyl]-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-methoxyphenyl)phenyl]phenoxy]benzoyl]-2-methylphenyl]hexane-1-sulfonic acid (CID 58983643) is 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[4-(4-methoxyphenyl)phenyl]phenoxy]benzoyl]-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-methoxyphenyl)phenyl]phenoxy]benzoyl]-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-methoxyphenyl)phenyl]phenoxy]benzoyl]-2-methylphenyl]hexane-1-sulfonic acid is COc1ccc(-c2ccc(-c3ccc(Oc4ccc(C(=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-methoxyphenyl)phenyl]phenoxy]benzoyl]-2-methylphenyl]hexane-1-sulfonic acid?
The InChIKey is RAJYCHSPMGUTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26F12O6S/c1-22-3-4-28(21-32(22)34(40,41)35(42,43)36(44,45)37(46,47)38(48,49)39(50,51)58(53,54)55)33(52)27-13-19-31(20-14-27)57-30-17-11-26(12-18-30)24-7-5-23(6-8-24)25-9-15-29(56-2)16-10-25/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-methoxyphenyl)phenyl]phenoxy]benzoyl]-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-methoxyphenyl)phenyl]phenoxy]benzoyl]-2-methylphenyl]hexane-1-sulfonic acid has a molecular weight of 850.67 g/mol, XLogP of 11.47, 14 rotatable bonds, 1 hydrogen bond donors, and 5 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-methoxyphenyl)phenyl]phenoxy]benzoyl]-2-methylphenyl]hexane-1-sulfonic acid is sourced from PubChem (CID 58983643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).