8-[5-[4-[4-(3,4-dimethoxyphenyl)-2-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1-sulfonic acid

C36H26F16O9S2 — CID 58983598

IUPAC8-[5-[4-[4-(3,4-dimethoxyphenyl)-2-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-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)C(F)(F)C(F)(F)S(=O)(=O)O)c4)cc3)c(OC)c2)cc1OC
InChIInChI=1S/C36H26F16O9S2/c1-18-5-10-23(17-24(18)29(37,38)30(39,40)31(41,42)32(43,44)33(45,46)34(47,48)35(49,50)36(51,52)63(55,56)57)62(53,54)22-11-8-21(9-12-22)61-26-14-7-20(16-28(26)60-4)19-6-13-25(58-2)27(15-19)59-3/h5-17H,1-4H3,(H,55,56,57)
InChIKeyMIMXEFHWEBWONY-UHFFFAOYSA-N
MW970.70 g/mol
LogP10.70
Rot. Bonds17

About 8-[5-[4-[4-(3,4-dimethoxyphenyl)-2-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1-sulfonic acid

8-[5-[4-[4-(3,4-dimethoxyphenyl)-2-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1-sulfonic acid (PubChem CID 58983598) has the molecular formula C36H26F16O9S2 and a molecular weight of 970.70 g/mol. Its IUPAC name is 8-[5-[4-[4-(3,4-dimethoxyphenyl)-2-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1-sulfonic acid.

Molecular Properties

Compound Name8-[5-[4-[4-(3,4-dimethoxyphenyl)-2-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1-sulfonic acid
PubChem CID58983598
Molecular FormulaC36H26F16O9S2
Molecular Weight970.70 g/mol
Exact Mass970.08
IUPAC Name8-[5-[4-[4-(3,4-dimethoxyphenyl)-2-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-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)C(F)(F)C(F)(F)S(=O)(=O)O)c4)cc3)c(OC)c2)cc1OC
InChIInChI=1S/C36H26F16O9S2/c1-18-5-10-23(17-24(18)29(37,38)30(39,40)31(41,42)32(43,44)33(45,46)34(47,48)35(49,50)36(51,52)63(55,56)57)62(53,54)22-11-8-21(9-12-22)61-26-14-7-20(16-28(26)60-4)19-6-13-25(58-2)27(15-19)59-3/h5-17H,1-4H3,(H,55,56,57)
InChIKeyMIMXEFHWEBWONY-UHFFFAOYSA-N
XLogP10.70
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.70
LogP ≤ 510.70
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'}

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Frequently Asked Questions

What is the IUPAC name of 8-[5-[4-[4-(3,4-dimethoxyphenyl)-2-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1-sulfonic acid?
The IUPAC name of 8-[5-[4-[4-(3,4-dimethoxyphenyl)-2-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1-sulfonic acid (CID 58983598) is 8-[5-[4-[4-(3,4-dimethoxyphenyl)-2-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1-sulfonic acid.
What is the SMILES notation for 8-[5-[4-[4-(3,4-dimethoxyphenyl)-2-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1-sulfonic acid?
The canonical SMILES for 8-[5-[4-[4-(3,4-dimethoxyphenyl)-2-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-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)C(F)(F)C(F)(F)S(=O)(=O)O)c4)cc3)c(OC)c2)cc1OC.
What is the InChIKey of 8-[5-[4-[4-(3,4-dimethoxyphenyl)-2-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1-sulfonic acid?
The InChIKey is MIMXEFHWEBWONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26F16O9S2/c1-18-5-10-23(17-24(18)29(37,38)30(39,40)31(41,42)32(43,44)33(45,46)34(47,48)35(49,50)36(51,52)63(55,56)57)62(53,54)22-11-8-21(9-12-22)61-26-14-7-20(16-28(26)60-4)19-6-13-25(58-2)27(15-19)59-3/h5-17H,1-4H3,(H,55,56,57).
What are the key properties of 8-[5-[4-[4-(3,4-dimethoxyphenyl)-2-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1-sulfonic acid?
8-[5-[4-[4-(3,4-dimethoxyphenyl)-2-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1-sulfonic acid has a molecular weight of 970.70 g/mol, XLogP of 10.70, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-[4-[4-(3,4-dimethoxyphenyl)-2-methoxyphenoxy]phenyl]sulfonyl-2-methylphenyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1-sulfonic acid is sourced from PubChem (CID 58983598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).