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

C32H22F12O6S2 — CID 58983594

IUPAC1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfinyl-2-methylphenyl]hexane-1-sulfonic acid
SMILESCOc1ccc(-c2ccc(Oc3ccc(S(=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)cc3)cc2)cc1
InChIInChI=1S/C32H22F12O6S2/c1-18-3-14-25(17-26(18)27(33,34)28(35,36)29(37,38)30(39,40)31(41,42)32(43,44)52(46,47)48)51(45)24-15-12-23(13-16-24)50-22-10-6-20(7-11-22)19-4-8-21(49-2)9-5-19/h3-17H,1-2H3,(H,46,47,48)
InChIKeyWFRKJBDDANMBSA-UHFFFAOYSA-N
MW794.63 g/mol
LogP9.74
Rot. Bonds13

About 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfinyl-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]phenyl]sulfinyl-2-methylphenyl]hexane-1-sulfonic acid (PubChem CID 58983594) has the molecular formula C32H22F12O6S2 and a molecular weight of 794.63 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]phenyl]sulfinyl-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]phenyl]sulfinyl-2-methylphenyl]hexane-1-sulfonic acid
PubChem CID58983594
Molecular FormulaC32H22F12O6S2
Molecular Weight794.63 g/mol
Exact Mass794.07
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfinyl-2-methylphenyl]hexane-1-sulfonic acid
SMILESCOc1ccc(-c2ccc(Oc3ccc(S(=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)cc3)cc2)cc1
InChIInChI=1S/C32H22F12O6S2/c1-18-3-14-25(17-26(18)27(33,34)28(35,36)29(37,38)30(39,40)31(41,42)32(43,44)52(46,47)48)51(45)24-15-12-23(13-16-24)50-22-10-6-20(7-11-22)19-4-8-21(49-2)9-5-19/h3-17H,1-2H3,(H,46,47,48)
InChIKeyWFRKJBDDANMBSA-UHFFFAOYSA-N
XLogP9.74
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.63
LogP ≤ 59.74
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-methoxyphenyl)phenoxy]phenyl]sulfinyl-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]phenyl]sulfinyl-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]phenyl]sulfinyl-2-methylphenyl]hexane-1-sulfonic acid (CID 58983594) is 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfinyl-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]phenyl]sulfinyl-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]phenyl]sulfinyl-2-methylphenyl]hexane-1-sulfonic acid is COc1ccc(-c2ccc(Oc3ccc(S(=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)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-methoxyphenyl)phenoxy]phenyl]sulfinyl-2-methylphenyl]hexane-1-sulfonic acid?
The InChIKey is WFRKJBDDANMBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F12O6S2/c1-18-3-14-25(17-26(18)27(33,34)28(35,36)29(37,38)30(39,40)31(41,42)32(43,44)52(46,47)48)51(45)24-15-12-23(13-16-24)50-22-10-6-20(7-11-22)19-4-8-21(49-2)9-5-19/h3-17H,1-2H3,(H,46,47,48).
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]phenyl]sulfinyl-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]phenyl]sulfinyl-2-methylphenyl]hexane-1-sulfonic acid has a molecular weight of 794.63 g/mol, XLogP of 9.74, 13 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-methoxyphenyl)phenoxy]phenyl]sulfinyl-2-methylphenyl]hexane-1-sulfonic acid is sourced from PubChem (CID 58983594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).