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

C26H18F12O7S2 — CID 58983603

IUPAC1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-(4-methoxyphenoxy)phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid
SMILESCOc1ccc(Oc2ccc(S(=O)(=O)c3ccc(C)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c3)cc2)cc1
InChIInChI=1S/C26H18F12O7S2/c1-14-3-10-19(46(39,40)18-11-8-17(9-12-18)45-16-6-4-15(44-2)5-7-16)13-20(14)21(27,28)22(29,30)23(31,32)24(33,34)25(35,36)26(37,38)47(41,42)43/h3-13H,1-2H3,(H,41,42,43)
InChIKeyLWVKSBRWZDVSPE-UHFFFAOYSA-N
MW734.53 g/mol
LogP7.74
Rot. Bonds12

About 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-(4-methoxyphenoxy)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-methoxyphenoxy)phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid (PubChem CID 58983603) has the molecular formula C26H18F12O7S2 and a molecular weight of 734.53 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-(4-methoxyphenoxy)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-methoxyphenoxy)phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid
PubChem CID58983603
Molecular FormulaC26H18F12O7S2
Molecular Weight734.53 g/mol
Exact Mass734.03
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-(4-methoxyphenoxy)phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid
SMILESCOc1ccc(Oc2ccc(S(=O)(=O)c3ccc(C)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c3)cc2)cc1
InChIInChI=1S/C26H18F12O7S2/c1-14-3-10-19(46(39,40)18-11-8-17(9-12-18)45-16-6-4-15(44-2)5-7-16)13-20(14)21(27,28)22(29,30)23(31,32)24(33,34)25(35,36)26(37,38)47(41,42)43/h3-13H,1-2H3,(H,41,42,43)
InChIKeyLWVKSBRWZDVSPE-UHFFFAOYSA-N
XLogP7.74
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.53
LogP ≤ 57.74
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'}

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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-methoxyphenoxy)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-methoxyphenoxy)phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid (CID 58983603) is 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-(4-methoxyphenoxy)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-methoxyphenoxy)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-methoxyphenoxy)phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid is COc1ccc(Oc2ccc(S(=O)(=O)c3ccc(C)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c3)cc2)cc1.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-(4-methoxyphenoxy)phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid?
The InChIKey is LWVKSBRWZDVSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F12O7S2/c1-14-3-10-19(46(39,40)18-11-8-17(9-12-18)45-16-6-4-15(44-2)5-7-16)13-20(14)21(27,28)22(29,30)23(31,32)24(33,34)25(35,36)26(37,38)47(41,42)43/h3-13H,1-2H3,(H,41,42,43).
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-(4-methoxyphenoxy)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-methoxyphenoxy)phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid has a molecular weight of 734.53 g/mol, XLogP of 7.74, 12 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-methoxyphenoxy)phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid is sourced from PubChem (CID 58983603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).