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

C34H26F12O9S2 — CID 58983585

IUPAC6-[5-[4-[4-(2,4-dimethoxyphenyl)-3-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-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)cc3)cc2OC)c(OC)c1
InChIInChI=1S/C34H26F12O9S2/c1-18-5-10-23(17-26(18)29(35,36)30(37,38)31(39,40)32(41,42)33(43,44)34(45,46)57(49,50)51)56(47,48)22-11-6-19(7-12-22)55-21-9-14-25(28(16-21)54-4)24-13-8-20(52-2)15-27(24)53-3/h5-17H,1-4H3,(H,49,50,51)
InChIKeyQOBVFSDYUXTRBC-UHFFFAOYSA-N
MW870.68 g/mol
LogP9.43
Rot. Bonds15

About 6-[5-[4-[4-(2,4-dimethoxyphenyl)-3-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonic acid

6-[5-[4-[4-(2,4-dimethoxyphenyl)-3-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonic acid (PubChem CID 58983585) has the molecular formula C34H26F12O9S2 and a molecular weight of 870.68 g/mol. Its IUPAC name is 6-[5-[4-[4-(2,4-dimethoxyphenyl)-3-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonic acid.

Molecular Properties

Compound Name6-[5-[4-[4-(2,4-dimethoxyphenyl)-3-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonic acid
PubChem CID58983585
Molecular FormulaC34H26F12O9S2
Molecular Weight870.68 g/mol
Exact Mass870.08
IUPAC Name6-[5-[4-[4-(2,4-dimethoxyphenyl)-3-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-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)cc3)cc2OC)c(OC)c1
InChIInChI=1S/C34H26F12O9S2/c1-18-5-10-23(17-26(18)29(35,36)30(37,38)31(39,40)32(41,42)33(43,44)34(45,46)57(49,50)51)56(47,48)22-11-6-19(7-12-22)55-21-9-14-25(28(16-21)54-4)24-13-8-20(52-2)15-27(24)53-3/h5-17H,1-4H3,(H,49,50,51)
InChIKeyQOBVFSDYUXTRBC-UHFFFAOYSA-N
XLogP9.43
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.68
LogP ≤ 59.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 6-[5-[4-[4-(2,4-dimethoxyphenyl)-3-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[4-[4-(2,4-dimethoxyphenyl)-3-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonic acid?
The IUPAC name of 6-[5-[4-[4-(2,4-dimethoxyphenyl)-3-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonic acid (CID 58983585) is 6-[5-[4-[4-(2,4-dimethoxyphenyl)-3-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonic acid.
What is the SMILES notation for 6-[5-[4-[4-(2,4-dimethoxyphenyl)-3-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonic acid?
The canonical SMILES for 6-[5-[4-[4-(2,4-dimethoxyphenyl)-3-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-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)cc3)cc2OC)c(OC)c1.
What is the InChIKey of 6-[5-[4-[4-(2,4-dimethoxyphenyl)-3-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonic acid?
The InChIKey is QOBVFSDYUXTRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F12O9S2/c1-18-5-10-23(17-26(18)29(35,36)30(37,38)31(39,40)32(41,42)33(43,44)34(45,46)57(49,50)51)56(47,48)22-11-6-19(7-12-22)55-21-9-14-25(28(16-21)54-4)24-13-8-20(52-2)15-27(24)53-3/h5-17H,1-4H3,(H,49,50,51).
What are the key properties of 6-[5-[4-[4-(2,4-dimethoxyphenyl)-3-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonic acid?
6-[5-[4-[4-(2,4-dimethoxyphenyl)-3-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonic acid has a molecular weight of 870.68 g/mol, XLogP of 9.43, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[4-[4-(2,4-dimethoxyphenyl)-3-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane-1-sulfonic acid is sourced from PubChem (CID 58983585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).