2-fluoro-4-[3-[4-[2-fluoro-4-[3-(5-fluoro-4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methylphenyl]peroxy-2-methylphenyl]-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methylphenol

C42H31F3O10S2 — CID 123663026

IUPAC2-fluoro-4-[3-[4-[2-fluoro-4-[3-(5-fluoro-4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methylphenyl]peroxy-2-methylphenyl]-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methylphenol
SMILESCc1cc(OOc2cc(C)c(C3(c4cc(F)c(O)cc4C)OS(=O)(=O)c4ccccc43)cc2F)ccc1C1(c2cc(F)c(O)cc2C)OS(=O)(=O)c2ccccc21
InChIInChI=1S/C42H31F3O10S2/c1-22-15-26(13-14-27(22)41(30-19-33(43)36(46)16-23(30)2)28-9-5-7-11-39(28)56(48,49)54-41)52-53-38-18-25(4)32(21-35(38)45)42(31-20-34(44)37(47)17-24(31)3)29-10-6-8-12-40(29)57(50,51)55-42/h5-21,46-47H,1-4H3
InChIKeySUYHCSUQFZSZGG-UHFFFAOYSA-N
MW816.83 g/mol
LogP8.14
Rot. Bonds7

About 2-fluoro-4-[3-[4-[2-fluoro-4-[3-(5-fluoro-4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methylphenyl]peroxy-2-methylphenyl]-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methylphenol

2-fluoro-4-[3-[4-[2-fluoro-4-[3-(5-fluoro-4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methylphenyl]peroxy-2-methylphenyl]-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methylphenol (PubChem CID 123663026) has the molecular formula C42H31F3O10S2 and a molecular weight of 816.83 g/mol. Its IUPAC name is 2-fluoro-4-[3-[4-[2-fluoro-4-[3-(5-fluoro-4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methylphenyl]peroxy-2-methylphenyl]-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methylphenol.

Molecular Properties

Compound Name2-fluoro-4-[3-[4-[2-fluoro-4-[3-(5-fluoro-4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methylphenyl]peroxy-2-methylphenyl]-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methylphenol
PubChem CID123663026
Molecular FormulaC42H31F3O10S2
Molecular Weight816.83 g/mol
Exact Mass816.13
IUPAC Name2-fluoro-4-[3-[4-[2-fluoro-4-[3-(5-fluoro-4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methylphenyl]peroxy-2-methylphenyl]-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methylphenol
SMILESCc1cc(OOc2cc(C)c(C3(c4cc(F)c(O)cc4C)OS(=O)(=O)c4ccccc43)cc2F)ccc1C1(c2cc(F)c(O)cc2C)OS(=O)(=O)c2ccccc21
InChIInChI=1S/C42H31F3O10S2/c1-22-15-26(13-14-27(22)41(30-19-33(43)36(46)16-23(30)2)28-9-5-7-11-39(28)56(48,49)54-41)52-53-38-18-25(4)32(21-35(38)45)42(31-20-34(44)37(47)17-24(31)3)29-10-6-8-12-40(29)57(50,51)55-42/h5-21,46-47H,1-4H3
InChIKeySUYHCSUQFZSZGG-UHFFFAOYSA-N
XLogP8.14
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.83
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-[4-[2-fluoro-4-[3-(5-fluoro-4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methylphenyl]peroxy-2-methylphenyl]-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methylphenol?
The IUPAC name of 2-fluoro-4-[3-[4-[2-fluoro-4-[3-(5-fluoro-4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methylphenyl]peroxy-2-methylphenyl]-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methylphenol (CID 123663026) is 2-fluoro-4-[3-[4-[2-fluoro-4-[3-(5-fluoro-4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methylphenyl]peroxy-2-methylphenyl]-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methylphenol.
What is the SMILES notation for 2-fluoro-4-[3-[4-[2-fluoro-4-[3-(5-fluoro-4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methylphenyl]peroxy-2-methylphenyl]-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methylphenol?
The canonical SMILES for 2-fluoro-4-[3-[4-[2-fluoro-4-[3-(5-fluoro-4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methylphenyl]peroxy-2-methylphenyl]-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methylphenol is Cc1cc(OOc2cc(C)c(C3(c4cc(F)c(O)cc4C)OS(=O)(=O)c4ccccc43)cc2F)ccc1C1(c2cc(F)c(O)cc2C)OS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-fluoro-4-[3-[4-[2-fluoro-4-[3-(5-fluoro-4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methylphenyl]peroxy-2-methylphenyl]-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methylphenol?
The InChIKey is SUYHCSUQFZSZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31F3O10S2/c1-22-15-26(13-14-27(22)41(30-19-33(43)36(46)16-23(30)2)28-9-5-7-11-39(28)56(48,49)54-41)52-53-38-18-25(4)32(21-35(38)45)42(31-20-34(44)37(47)17-24(31)3)29-10-6-8-12-40(29)57(50,51)55-42/h5-21,46-47H,1-4H3.
What are the key properties of 2-fluoro-4-[3-[4-[2-fluoro-4-[3-(5-fluoro-4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methylphenyl]peroxy-2-methylphenyl]-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methylphenol?
2-fluoro-4-[3-[4-[2-fluoro-4-[3-(5-fluoro-4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methylphenyl]peroxy-2-methylphenyl]-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methylphenol has a molecular weight of 816.83 g/mol, XLogP of 8.14, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-[4-[2-fluoro-4-[3-(5-fluoro-4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methylphenyl]peroxy-2-methylphenyl]-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methylphenol is sourced from PubChem (CID 123663026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).