4-[2-methoxy-3-(4-sulfophenyl)-5-[[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]methyl]phenyl]benzenesulfonic acid

C45H28F8O11S3 — CID 58835474

IUPAC4-[2-methoxy-3-(4-sulfophenyl)-5-[[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]methyl]phenyl]benzenesulfonic acid
SMILESCOc1c(-c2ccc(S(=O)(=O)O)cc2)cc(COc2c(F)c(F)c(-c3c(F)c(F)c(Oc4ccc(S(=O)(=O)c5ccc(C)cc5)cc4)c(F)c3F)c(F)c2F)cc1-c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C45H28F8O11S3/c1-22-3-11-27(12-4-22)65(54,55)28-17-9-26(10-18-28)64-45-41(52)37(48)34(38(49)42(45)53)33-35(46)39(50)44(40(51)36(33)47)63-21-23-19-31(24-5-13-29(14-6-24)66(56,57)58)43(62-2)32(20-23)25-7-15-30(16-8-25)67(59,60)61/h3-20H,21H2,1-2H3,(H,56,57,58)(H,59,60,61)
InChIKeyYSCUJPCYRMJVHZ-UHFFFAOYSA-N
MW992.89 g/mol
LogP10.81
Rot. Bonds13

About 4-[2-methoxy-3-(4-sulfophenyl)-5-[[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]methyl]phenyl]benzenesulfonic acid

4-[2-methoxy-3-(4-sulfophenyl)-5-[[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]methyl]phenyl]benzenesulfonic acid (PubChem CID 58835474) has the molecular formula C45H28F8O11S3 and a molecular weight of 992.89 g/mol. Its IUPAC name is 4-[2-methoxy-3-(4-sulfophenyl)-5-[[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]methyl]phenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[2-methoxy-3-(4-sulfophenyl)-5-[[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]methyl]phenyl]benzenesulfonic acid
PubChem CID58835474
Molecular FormulaC45H28F8O11S3
Molecular Weight992.89 g/mol
Exact Mass992.07
IUPAC Name4-[2-methoxy-3-(4-sulfophenyl)-5-[[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]methyl]phenyl]benzenesulfonic acid
SMILESCOc1c(-c2ccc(S(=O)(=O)O)cc2)cc(COc2c(F)c(F)c(-c3c(F)c(F)c(Oc4ccc(S(=O)(=O)c5ccc(C)cc5)cc4)c(F)c3F)c(F)c2F)cc1-c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C45H28F8O11S3/c1-22-3-11-27(12-4-22)65(54,55)28-17-9-26(10-18-28)64-45-41(52)37(48)34(38(49)42(45)53)33-35(46)39(50)44(40(51)36(33)47)63-21-23-19-31(24-5-13-29(14-6-24)66(56,57)58)43(62-2)32(20-23)25-7-15-30(16-8-25)67(59,60)61/h3-20H,21H2,1-2H3,(H,56,57,58)(H,59,60,61)
InChIKeyYSCUJPCYRMJVHZ-UHFFFAOYSA-N
XLogP10.81
TPSA170.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.89
LogP ≤ 510.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_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 4-[2-methoxy-3-(4-sulfophenyl)-5-[[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]methyl]phenyl]benzenesulfonic acid?
The IUPAC name of 4-[2-methoxy-3-(4-sulfophenyl)-5-[[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]methyl]phenyl]benzenesulfonic acid (CID 58835474) is 4-[2-methoxy-3-(4-sulfophenyl)-5-[[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]methyl]phenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[2-methoxy-3-(4-sulfophenyl)-5-[[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]methyl]phenyl]benzenesulfonic acid?
The canonical SMILES for 4-[2-methoxy-3-(4-sulfophenyl)-5-[[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]methyl]phenyl]benzenesulfonic acid is COc1c(-c2ccc(S(=O)(=O)O)cc2)cc(COc2c(F)c(F)c(-c3c(F)c(F)c(Oc4ccc(S(=O)(=O)c5ccc(C)cc5)cc4)c(F)c3F)c(F)c2F)cc1-c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[2-methoxy-3-(4-sulfophenyl)-5-[[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]methyl]phenyl]benzenesulfonic acid?
The InChIKey is YSCUJPCYRMJVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28F8O11S3/c1-22-3-11-27(12-4-22)65(54,55)28-17-9-26(10-18-28)64-45-41(52)37(48)34(38(49)42(45)53)33-35(46)39(50)44(40(51)36(33)47)63-21-23-19-31(24-5-13-29(14-6-24)66(56,57)58)43(62-2)32(20-23)25-7-15-30(16-8-25)67(59,60)61/h3-20H,21H2,1-2H3,(H,56,57,58)(H,59,60,61).
What are the key properties of 4-[2-methoxy-3-(4-sulfophenyl)-5-[[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]methyl]phenyl]benzenesulfonic acid?
4-[2-methoxy-3-(4-sulfophenyl)-5-[[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]methyl]phenyl]benzenesulfonic acid has a molecular weight of 992.89 g/mol, XLogP of 10.81, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-3-(4-sulfophenyl)-5-[[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]methyl]phenyl]benzenesulfonic acid is sourced from PubChem (CID 58835474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).