[5-[4-[4-(4-methoxyphenyl)phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid

C52H34F8O12S3 — CID 58185894

IUPAC[5-[4-[4-(4-methoxyphenyl)phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid
SMILESCOc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(-c6ccc(Oc7c(F)c(F)c(-c8c(F)c(F)c(C)c(F)c8F)c(F)c7F)cc6)cc5)c(CS(=O)(=O)O)c4)cc3S(=O)(=O)OC)cc2)cc1
InChIInChI=1S/C52H34F8O12S3/c1-27-44(53)46(55)42(47(56)45(27)54)43-48(57)50(59)52(51(60)49(43)58)72-36-18-10-31(11-19-36)30-6-14-34(15-7-30)70-39-22-20-37(24-32(39)26-73(61,62)63)74(64,65)38-21-23-40(41(25-38)75(66,67)69-3)71-35-16-8-29(9-17-35)28-4-12-33(68-2)13-5-28/h4-25H,26H2,1-3H3,(H,61,62,63)
InChIKeyFWUVCCQIGAGPGJ-UHFFFAOYSA-N
MW1099.02 g/mol
LogP13.05
Rot. Bonds16

About [5-[4-[4-(4-methoxyphenyl)phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid

[5-[4-[4-(4-methoxyphenyl)phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid (PubChem CID 58185894) has the molecular formula C52H34F8O12S3 and a molecular weight of 1099.02 g/mol. Its IUPAC name is [5-[4-[4-(4-methoxyphenyl)phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid.

Molecular Properties

Compound Name[5-[4-[4-(4-methoxyphenyl)phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid
PubChem CID58185894
Molecular FormulaC52H34F8O12S3
Molecular Weight1099.02 g/mol
Exact Mass1098.11
IUPAC Name[5-[4-[4-(4-methoxyphenyl)phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid
SMILESCOc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(-c6ccc(Oc7c(F)c(F)c(-c8c(F)c(F)c(C)c(F)c8F)c(F)c7F)cc6)cc5)c(CS(=O)(=O)O)c4)cc3S(=O)(=O)OC)cc2)cc1
InChIInChI=1S/C52H34F8O12S3/c1-27-44(53)46(55)42(47(56)45(27)54)43-48(57)50(59)52(51(60)49(43)58)72-36-18-10-31(11-19-36)30-6-14-34(15-7-30)70-39-22-20-37(24-32(39)26-73(61,62)63)74(64,65)38-21-23-40(41(25-38)75(66,67)69-3)71-35-16-8-29(9-17-35)28-4-12-33(68-2)13-5-28/h4-25H,26H2,1-3H3,(H,61,62,63)
InChIKeyFWUVCCQIGAGPGJ-UHFFFAOYSA-N
XLogP13.05
TPSA168.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.02
LogP ≤ 513.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[4-(4-methoxyphenyl)phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid?
The IUPAC name of [5-[4-[4-(4-methoxyphenyl)phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid (CID 58185894) is [5-[4-[4-(4-methoxyphenyl)phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid.
What is the SMILES notation for [5-[4-[4-(4-methoxyphenyl)phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid?
The canonical SMILES for [5-[4-[4-(4-methoxyphenyl)phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid is COc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(-c6ccc(Oc7c(F)c(F)c(-c8c(F)c(F)c(C)c(F)c8F)c(F)c7F)cc6)cc5)c(CS(=O)(=O)O)c4)cc3S(=O)(=O)OC)cc2)cc1.
What is the InChIKey of [5-[4-[4-(4-methoxyphenyl)phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid?
The InChIKey is FWUVCCQIGAGPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34F8O12S3/c1-27-44(53)46(55)42(47(56)45(27)54)43-48(57)50(59)52(51(60)49(43)58)72-36-18-10-31(11-19-36)30-6-14-34(15-7-30)70-39-22-20-37(24-32(39)26-73(61,62)63)74(64,65)38-21-23-40(41(25-38)75(66,67)69-3)71-35-16-8-29(9-17-35)28-4-12-33(68-2)13-5-28/h4-25H,26H2,1-3H3,(H,61,62,63).
What are the key properties of [5-[4-[4-(4-methoxyphenyl)phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid?
[5-[4-[4-(4-methoxyphenyl)phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid has a molecular weight of 1099.02 g/mol, XLogP of 13.05, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[4-(4-methoxyphenyl)phenoxy]-3-methoxysulfonylphenyl]sulfonyl-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid is sourced from PubChem (CID 58185894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).