1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-(4-methoxyphenyl)phenoxy]naphthalen-1-yl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid

C36H24F12O7S2 — CID 58983637

IUPAC1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-(4-methoxyphenyl)phenoxy]naphthalen-1-yl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid
SMILESCOc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c4)c4ccccc34)cc2)cc1
InChIInChI=1S/C36H24F12O7S2/c1-20-7-16-25(19-28(20)31(37,38)32(39,40)33(41,42)34(43,44)35(45,46)36(47,48)57(51,52)53)56(49,50)30-18-17-29(26-5-3-4-6-27(26)30)55-24-14-10-22(11-15-24)21-8-12-23(54-2)13-9-21/h3-19H,1-2H3,(H,51,52,53)
InChIKeyUXMUUGRAXKGKCU-UHFFFAOYSA-N
MW860.69 g/mol
LogP10.56
Rot. Bonds13

About 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-(4-methoxyphenyl)phenoxy]naphthalen-1-yl]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-methoxyphenyl)phenoxy]naphthalen-1-yl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid (PubChem CID 58983637) has the molecular formula C36H24F12O7S2 and a molecular weight of 860.69 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-(4-methoxyphenyl)phenoxy]naphthalen-1-yl]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-methoxyphenyl)phenoxy]naphthalen-1-yl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid
PubChem CID58983637
Molecular FormulaC36H24F12O7S2
Molecular Weight860.69 g/mol
Exact Mass860.08
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-(4-methoxyphenyl)phenoxy]naphthalen-1-yl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid
SMILESCOc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c4)c4ccccc34)cc2)cc1
InChIInChI=1S/C36H24F12O7S2/c1-20-7-16-25(19-28(20)31(37,38)32(39,40)33(41,42)34(43,44)35(45,46)36(47,48)57(51,52)53)56(49,50)30-18-17-29(26-5-3-4-6-27(26)30)55-24-14-10-22(11-15-24)21-8-12-23(54-2)13-9-21/h3-19H,1-2H3,(H,51,52,53)
InChIKeyUXMUUGRAXKGKCU-UHFFFAOYSA-N
XLogP10.56
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.69
LogP ≤ 510.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxyphenyl)phenoxy]naphthalen-1-yl]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-methoxyphenyl)phenoxy]naphthalen-1-yl]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-methoxyphenyl)phenoxy]naphthalen-1-yl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid (CID 58983637) is 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-(4-methoxyphenyl)phenoxy]naphthalen-1-yl]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-methoxyphenyl)phenoxy]naphthalen-1-yl]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-methoxyphenyl)phenoxy]naphthalen-1-yl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid is COc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c4)c4ccccc34)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-methoxyphenyl)phenoxy]naphthalen-1-yl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid?
The InChIKey is UXMUUGRAXKGKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24F12O7S2/c1-20-7-16-25(19-28(20)31(37,38)32(39,40)33(41,42)34(43,44)35(45,46)36(47,48)57(51,52)53)56(49,50)30-18-17-29(26-5-3-4-6-27(26)30)55-24-14-10-22(11-15-24)21-8-12-23(54-2)13-9-21/h3-19H,1-2H3,(H,51,52,53).
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-(4-methoxyphenyl)phenoxy]naphthalen-1-yl]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-methoxyphenyl)phenoxy]naphthalen-1-yl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid has a molecular weight of 860.69 g/mol, XLogP of 10.56, 13 rotatable bonds, 1 hydrogen bond donors, and 6 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-methoxyphenyl)phenoxy]naphthalen-1-yl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid is sourced from PubChem (CID 58983637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).