[4-[2,5-difluoro-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate

C28H24F2O7S2 — CID 23538195

IUPAC[4-[2,5-difluoro-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate
SMILESCc1ccc(COc2ccc(-c3cc(F)c(-c4ccc(OS(C)(=O)=O)cc4)cc3F)cc2OS(C)(=O)=O)cc1
InChIInChI=1S/C28H24F2O7S2/c1-18-4-6-19(7-5-18)17-35-27-13-10-21(14-28(27)37-39(3,33)34)24-16-25(29)23(15-26(24)30)20-8-11-22(12-9-20)36-38(2,31)32/h4-16H,17H2,1-3H3
InChIKeyMVKZAQVFAMZDBN-UHFFFAOYSA-N
MW574.62 g/mol
LogP5.86
Rot. Bonds9

About [4-[2,5-difluoro-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate

[4-[2,5-difluoro-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate (PubChem CID 23538195) has the molecular formula C28H24F2O7S2 and a molecular weight of 574.62 g/mol. Its IUPAC name is [4-[2,5-difluoro-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[2,5-difluoro-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate
PubChem CID23538195
Molecular FormulaC28H24F2O7S2
Molecular Weight574.62 g/mol
Exact Mass574.09
IUPAC Name[4-[2,5-difluoro-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate
SMILESCc1ccc(COc2ccc(-c3cc(F)c(-c4ccc(OS(C)(=O)=O)cc4)cc3F)cc2OS(C)(=O)=O)cc1
InChIInChI=1S/C28H24F2O7S2/c1-18-4-6-19(7-5-18)17-35-27-13-10-21(14-28(27)37-39(3,33)34)24-16-25(29)23(15-26(24)30)20-8-11-22(12-9-20)36-38(2,31)32/h4-16H,17H2,1-3H3
InChIKeyMVKZAQVFAMZDBN-UHFFFAOYSA-N
XLogP5.86
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.62
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[3,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate
CID 23538110
[4-[2,3-dimethoxy-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 58863952
[4-[[4-[3,6-dimethoxy-2-methylsulfonyloxy-4-(4-methylsulfonyloxyphenyl)phenyl]-2-methylsulfonyloxyphenoxy]methyl]phenyl] acetate
CID 23538931
[5-[2,5-bis(dimethylamino)-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]-2-phenylmethoxyphenyl] methanesulfonate
CID 23538689
[4-[4-[3,5-dimethyl-4-[(4-methylphenyl)methoxy]phenyl]-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538334
[4-[2,5-dimethyl-4-[4-(4-methylpent-3-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate
CID 23538266
[4-[4-(3-fluoro-4-phenylmethoxyphenyl)-5-methoxy-2-(methoxymethoxy)-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538555
[4-[5-(3-fluoro-4-phenylmethoxyphenyl)-6-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl] methanesulfonate
CID 21049301
[4-[3-acetamido-2,5-dimethoxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate
CID 23539359
trifluoro-[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]boranuide
CID 65202804
[5-fluoro-2-[(4-methylphenyl)methoxy]phenyl]methanol
CID 107698416
[5-[4-[4-(hydroxymethyl)phenyl]-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate
CID 23539004

Frequently Asked Questions

What is the IUPAC name of [4-[2,5-difluoro-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate?
The IUPAC name of [4-[2,5-difluoro-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate (CID 23538195) is [4-[2,5-difluoro-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[2,5-difluoro-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[2,5-difluoro-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate is Cc1ccc(COc2ccc(-c3cc(F)c(-c4ccc(OS(C)(=O)=O)cc4)cc3F)cc2OS(C)(=O)=O)cc1.
What is the InChIKey of [4-[2,5-difluoro-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate?
The InChIKey is MVKZAQVFAMZDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2O7S2/c1-18-4-6-19(7-5-18)17-35-27-13-10-21(14-28(27)37-39(3,33)34)24-16-25(29)23(15-26(24)30)20-8-11-22(12-9-20)36-38(2,31)32/h4-16H,17H2,1-3H3.
What are the key properties of [4-[2,5-difluoro-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate?
[4-[2,5-difluoro-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate has a molecular weight of 574.62 g/mol, XLogP of 5.86, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,5-difluoro-4-[4-[(4-methylphenyl)methoxy]-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate is sourced from PubChem (CID 23538195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).