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

C53H34F8O13S3 — CID 58185893

IUPAC[5-[4-[4-(4-methoxyphenyl)phenoxy]-3-methoxysulfonylbenzoyl]-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(C(=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/C53H34F8O13S3/c1-27-42(54)46(58)52(47(59)43(27)55)76(66,67)53-48(60)44(56)51(45(57)49(53)61)74-38-20-10-31(11-21-38)30-6-16-36(17-7-30)72-39-22-12-32(24-34(39)26-75(63,64)65)50(62)33-13-23-40(41(25-33)77(68,69)71-3)73-37-18-8-29(9-19-37)28-4-14-35(70-2)15-5-28/h4-25H,26H2,1-3H3,(H,63,64,65)
InChIKeyBFISKFRSRIRJQN-UHFFFAOYSA-N
MW1127.03 g/mol
LogP12.61
Rot. Bonds17

About [5-[4-[4-(4-methoxyphenyl)phenoxy]-3-methoxysulfonylbenzoyl]-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-methoxysulfonylbenzoyl]-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid (PubChem CID 58185893) has the molecular formula C53H34F8O13S3 and a molecular weight of 1127.03 g/mol. Its IUPAC name is [5-[4-[4-(4-methoxyphenyl)phenoxy]-3-methoxysulfonylbenzoyl]-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-methoxysulfonylbenzoyl]-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid
PubChem CID58185893
Molecular FormulaC53H34F8O13S3
Molecular Weight1127.03 g/mol
Exact Mass1126.10
IUPAC Name[5-[4-[4-(4-methoxyphenyl)phenoxy]-3-methoxysulfonylbenzoyl]-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(C(=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/C53H34F8O13S3/c1-27-42(54)46(58)52(47(59)43(27)55)76(66,67)53-48(60)44(56)51(45(57)49(53)61)74-38-20-10-31(11-21-38)30-6-16-36(17-7-30)72-39-22-12-32(24-34(39)26-75(63,64)65)50(62)33-13-23-40(41(25-33)77(68,69)71-3)73-37-18-8-29(9-19-37)28-4-14-35(70-2)15-5-28/h4-25H,26H2,1-3H3,(H,63,64,65)
InChIKeyBFISKFRSRIRJQN-UHFFFAOYSA-N
XLogP12.61
TPSA185.87 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001127.03
LogP ≤ 512.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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-methoxysulfonylbenzoyl]-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-methoxysulfonylbenzoyl]-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]methanesulfonic acid (CID 58185893) is [5-[4-[4-(4-methoxyphenyl)phenoxy]-3-methoxysulfonylbenzoyl]-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-methoxysulfonylbenzoyl]-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-methoxysulfonylbenzoyl]-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(C(=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-methoxysulfonylbenzoyl]-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 BFISKFRSRIRJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34F8O13S3/c1-27-42(54)46(58)52(47(59)43(27)55)76(66,67)53-48(60)44(56)51(45(57)49(53)61)74-38-20-10-31(11-21-38)30-6-16-36(17-7-30)72-39-22-12-32(24-34(39)26-75(63,64)65)50(62)33-13-23-40(41(25-33)77(68,69)71-3)73-37-18-8-29(9-19-37)28-4-14-35(70-2)15-5-28/h4-25H,26H2,1-3H3,(H,63,64,65).
What are the key properties of [5-[4-[4-(4-methoxyphenyl)phenoxy]-3-methoxysulfonylbenzoyl]-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-methoxysulfonylbenzoyl]-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 1127.03 g/mol, XLogP of 12.61, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[4-(4-methoxyphenyl)phenoxy]-3-methoxysulfonylbenzoyl]-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 58185893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).