1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid

C30H22F8O7S2 — CID 58983611

IUPAC1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid
SMILESCOc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c4)cc3)cc2)cc1
InChIInChI=1S/C30H22F8O7S2/c1-18-3-14-25(17-26(18)27(31,32)28(33,34)29(35,36)30(37,38)47(41,42)43)46(39,40)24-15-12-23(13-16-24)45-22-10-6-20(7-11-22)19-4-8-21(44-2)9-5-19/h3-17H,1-2H3,(H,41,42,43)
InChIKeyJSMVMACNYDHTFF-UHFFFAOYSA-N
MW710.62 g/mol
LogP8.14
Rot. Bonds11

About 1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid

1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid (PubChem CID 58983611) has the molecular formula C30H22F8O7S2 and a molecular weight of 710.62 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid
PubChem CID58983611
Molecular FormulaC30H22F8O7S2
Molecular Weight710.62 g/mol
Exact Mass710.07
IUPAC Name1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid
SMILESCOc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)c4)cc3)cc2)cc1
InChIInChI=1S/C30H22F8O7S2/c1-18-3-14-25(17-26(18)27(31,32)28(33,34)29(35,36)30(37,38)47(41,42)43)46(39,40)24-15-12-23(13-16-24)45-22-10-6-20(7-11-22)19-4-8-21(44-2)9-5-19/h3-17H,1-2H3,(H,41,42,43)
InChIKeyJSMVMACNYDHTFF-UHFFFAOYSA-N
XLogP8.14
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.62
LogP ≤ 58.14
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-octafluoro-4-[5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid (CID 58983611) is 1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-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)S(=O)(=O)O)c4)cc3)cc2)cc1.
What is the InChIKey of 1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid?
The InChIKey is JSMVMACNYDHTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F8O7S2/c1-18-3-14-25(17-26(18)27(31,32)28(33,34)29(35,36)30(37,38)47(41,42)43)46(39,40)24-15-12-23(13-16-24)45-22-10-6-20(7-11-22)19-4-8-21(44-2)9-5-19/h3-17H,1-2H3,(H,41,42,43).
What are the key properties of 1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid?
1,1,2,2,3,3,4,4-octafluoro-4-[5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid has a molecular weight of 710.62 g/mol, XLogP of 8.14, 11 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-octafluoro-4-[5-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]butane-1-sulfonic acid is sourced from PubChem (CID 58983611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).