[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)sulfonylphenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid

C52H34F8O14S4 — CID 58185823

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)sulfonylphenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid
SMILESCOc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(-c6ccc(Oc7c(F)c(F)c(S(=O)(=O)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/C52H34F8O14S4/c1-27-42(53)46(57)51(47(58)43(27)54)77(66,67)52-48(59)44(55)50(45(56)49(52)60)74-36-18-10-31(11-19-36)30-6-14-34(15-7-30)72-39-22-20-37(24-32(39)26-75(61,62)63)76(64,65)38-21-23-40(41(25-38)78(68,69)71-3)73-35-16-8-29(9-17-35)28-4-12-33(70-2)13-5-28/h4-25H,26H2,1-3H3,(H,61,62,63)
InChIKeyHVQWBCRWUPIYBP-UHFFFAOYSA-N
MW1163.08 g/mol
LogP12.22
Rot. Bonds17

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)sulfonylphenoxy]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)sulfonylphenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid (PubChem CID 58185823) has the molecular formula C52H34F8O14S4 and a molecular weight of 1163.08 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)sulfonylphenoxy]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)sulfonylphenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid
PubChem CID58185823
Molecular FormulaC52H34F8O14S4
Molecular Weight1163.08 g/mol
Exact Mass1162.07
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)sulfonylphenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid
SMILESCOc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(-c6ccc(Oc7c(F)c(F)c(S(=O)(=O)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/C52H34F8O14S4/c1-27-42(53)46(57)51(47(58)43(27)54)77(66,67)52-48(59)44(55)50(45(56)49(52)60)74-36-18-10-31(11-19-36)30-6-14-34(15-7-30)72-39-22-20-37(24-32(39)26-75(61,62)63)76(64,65)38-21-23-40(41(25-38)78(68,69)71-3)73-35-16-8-29(9-17-35)28-4-12-33(70-2)13-5-28/h4-25H,26H2,1-3H3,(H,61,62,63)
InChIKeyHVQWBCRWUPIYBP-UHFFFAOYSA-N
XLogP12.22
TPSA202.94 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001163.08
LogP ≤ 512.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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)sulfonylphenoxy]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)sulfonylphenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid (CID 58185823) 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)sulfonylphenoxy]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)sulfonylphenoxy]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)sulfonylphenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid is COc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(-c6ccc(Oc7c(F)c(F)c(S(=O)(=O)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)sulfonylphenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid?
The InChIKey is HVQWBCRWUPIYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34F8O14S4/c1-27-42(53)46(57)51(47(58)43(27)54)77(66,67)52-48(59)44(55)50(45(56)49(52)60)74-36-18-10-31(11-19-36)30-6-14-34(15-7-30)72-39-22-20-37(24-32(39)26-75(61,62)63)76(64,65)38-21-23-40(41(25-38)78(68,69)71-3)73-35-16-8-29(9-17-35)28-4-12-33(70-2)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)sulfonylphenoxy]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)sulfonylphenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid has a molecular weight of 1163.08 g/mol, XLogP of 12.22, 17 rotatable bonds, 1 hydrogen bond donors, and 13 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)sulfonylphenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid is sourced from PubChem (CID 58185823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).