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

C35H28F12O7S2 — CID 58983617

IUPAC1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid
SMILESCOc1ccc(C(C)(C)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)cc3)cc2)cc1
InChIInChI=1S/C35H28F12O7S2/c1-20-5-16-27(19-28(20)30(36,37)31(38,39)32(40,41)33(42,43)34(44,45)35(46,47)56(50,51)52)55(48,49)26-17-14-25(15-18-26)54-24-12-8-22(9-13-24)29(2,3)21-6-10-23(53-4)11-7-21/h5-19H,1-4H3,(H,50,51,52)
InChIKeyFIAGYRUSDPWLJJ-UHFFFAOYSA-N
MW852.71 g/mol
LogP10.07
Rot. Bonds14

About 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]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-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid (PubChem CID 58983617) has the molecular formula C35H28F12O7S2 and a molecular weight of 852.71 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]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-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid
PubChem CID58983617
Molecular FormulaC35H28F12O7S2
Molecular Weight852.71 g/mol
Exact Mass852.11
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid
SMILESCOc1ccc(C(C)(C)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)cc3)cc2)cc1
InChIInChI=1S/C35H28F12O7S2/c1-20-5-16-27(19-28(20)30(36,37)31(38,39)32(40,41)33(42,43)34(44,45)35(46,47)56(50,51)52)55(48,49)26-17-14-25(15-18-26)54-24-12-8-22(9-13-24)29(2,3)21-6-10-23(53-4)11-7-21/h5-19H,1-4H3,(H,50,51,52)
InChIKeyFIAGYRUSDPWLJJ-UHFFFAOYSA-N
XLogP10.07
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.71
LogP ≤ 510.07
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-[2-(4-methoxyphenyl)propan-2-yl]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-[2-(4-methoxyphenyl)propan-2-yl]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-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid (CID 58983617) is 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]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-[2-(4-methoxyphenyl)propan-2-yl]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-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid is COc1ccc(C(C)(C)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)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-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid?
The InChIKey is FIAGYRUSDPWLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28F12O7S2/c1-20-5-16-27(19-28(20)30(36,37)31(38,39)32(40,41)33(42,43)34(44,45)35(46,47)56(50,51)52)55(48,49)26-17-14-25(15-18-26)54-24-12-8-22(9-13-24)29(2,3)21-6-10-23(53-4)11-7-21/h5-19H,1-4H3,(H,50,51,52).
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-[5-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]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-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid has a molecular weight of 852.71 g/mol, XLogP of 10.07, 14 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-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-2-methylphenyl]hexane-1-sulfonic acid is sourced from PubChem (CID 58983617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).