1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[2-fluoro-4-(3-fluoro-4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid

C30H20F10O8S2 — CID 58983600

IUPAC1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[2-fluoro-4-(3-fluoro-4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid
SMILESCOc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)c(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O)c4)cc3)c(F)c2)cc1F
InChIInChI=1S/C30H20F10O8S2/c1-16-3-8-21(15-22(16)27(33,34)28(35,36)48-29(37,38)30(39,40)50(43,44)45)49(41,42)20-9-6-19(7-10-20)47-26-12-5-18(14-24(26)32)17-4-11-25(46-2)23(31)13-17/h3-15H,1-2H3,(H,43,44,45)
InChIKeyMATGGJGQJFTZJM-UHFFFAOYSA-N
MW762.60 g/mol
LogP8.35
Rot. Bonds12

About 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[2-fluoro-4-(3-fluoro-4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid

1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[2-fluoro-4-(3-fluoro-4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid (PubChem CID 58983600) has the molecular formula C30H20F10O8S2 and a molecular weight of 762.60 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[2-fluoro-4-(3-fluoro-4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[2-fluoro-4-(3-fluoro-4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid
PubChem CID58983600
Molecular FormulaC30H20F10O8S2
Molecular Weight762.60 g/mol
Exact Mass762.04
IUPAC Name1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[2-fluoro-4-(3-fluoro-4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid
SMILESCOc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)c(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O)c4)cc3)c(F)c2)cc1F
InChIInChI=1S/C30H20F10O8S2/c1-16-3-8-21(15-22(16)27(33,34)28(35,36)48-29(37,38)30(39,40)50(43,44)45)49(41,42)20-9-6-19(7-10-20)47-26-12-5-18(14-24(26)32)17-4-11-25(46-2)23(31)13-17/h3-15H,1-2H3,(H,43,44,45)
InChIKeyMATGGJGQJFTZJM-UHFFFAOYSA-N
XLogP8.35
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.60
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[2-fluoro-4-(3-fluoro-4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[2-fluoro-4-(3-fluoro-4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid (CID 58983600) is 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[2-fluoro-4-(3-fluoro-4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[2-fluoro-4-(3-fluoro-4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[2-fluoro-4-(3-fluoro-4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid is COc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)c(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O)c4)cc3)c(F)c2)cc1F.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[2-fluoro-4-(3-fluoro-4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid?
The InChIKey is MATGGJGQJFTZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F10O8S2/c1-16-3-8-21(15-22(16)27(33,34)28(35,36)48-29(37,38)30(39,40)50(43,44)45)49(41,42)20-9-6-19(7-10-20)47-26-12-5-18(14-24(26)32)17-4-11-25(46-2)23(31)13-17/h3-15H,1-2H3,(H,43,44,45).
What are the key properties of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[2-fluoro-4-(3-fluoro-4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid?
1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[2-fluoro-4-(3-fluoro-4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid has a molecular weight of 762.60 g/mol, XLogP of 8.35, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-[2-fluoro-4-(3-fluoro-4-methoxyphenyl)phenoxy]phenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid is sourced from PubChem (CID 58983600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).