[4-(4-methoxyphenyl)sulfonylphenyl] 2,5-difluorobenzoate

C20H14F2O5S — CID 22081625

IUPAC[4-(4-methoxyphenyl)sulfonylphenyl] 2,5-difluorobenzoate
SMILESCOc1ccc(S(=O)(=O)c2ccc(OC(=O)c3cc(F)ccc3F)cc2)cc1
InChIInChI=1S/C20H14F2O5S/c1-26-14-3-7-16(8-4-14)28(24,25)17-9-5-15(6-10-17)27-20(23)18-12-13(21)2-11-19(18)22/h2-12H,1H3
InChIKeyUPIIFJKJRPDKEY-UHFFFAOYSA-N
MW404.39 g/mol
LogP4.03
Rot. Bonds5

About [4-(4-methoxyphenyl)sulfonylphenyl] 2,5-difluorobenzoate

[4-(4-methoxyphenyl)sulfonylphenyl] 2,5-difluorobenzoate (PubChem CID 22081625) has the molecular formula C20H14F2O5S and a molecular weight of 404.39 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)sulfonylphenyl] 2,5-difluorobenzoate.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)sulfonylphenyl] 2,5-difluorobenzoate
PubChem CID22081625
Molecular FormulaC20H14F2O5S
Molecular Weight404.39 g/mol
Exact Mass404.05
IUPAC Name[4-(4-methoxyphenyl)sulfonylphenyl] 2,5-difluorobenzoate
SMILESCOc1ccc(S(=O)(=O)c2ccc(OC(=O)c3cc(F)ccc3F)cc2)cc1
InChIInChI=1S/C20H14F2O5S/c1-26-14-3-7-16(8-4-14)28(24,25)17-9-5-15(6-10-17)27-20(23)18-12-13(21)2-11-19(18)22/h2-12H,1H3
InChIKeyUPIIFJKJRPDKEY-UHFFFAOYSA-N
XLogP4.03
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methanone, (4-(4-(methylsulfonyl)phenoxy)phenyl)phenyl-
CID 514878
3-(Benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenyl-1-propanone
CID 3135155
Phenyl 2-[(phenylsulfonyl)oxy]benzoate
CID 1615034
3-[2-[2-[(4-Fluorophenyl)methoxy]-5-methylsulfonylphenyl]cyclopenten-1-yl]benzoic acid
CID 10127780
3-[2-[2-[(2,4-Difluorophenyl)methoxy]-5-methylsulfonylphenyl]cyclopenten-1-yl]benzoic acid
CID 10152107
3-{2-[5-methylsulfonyl-2-(benzyloxy)-phenyl]-cyclopent-1-enyl}-benzoic Acid
CID 10216958
{2-[4-(4-Methoxy-phenoxy)benzenesulfonyl]phenyl}acetic Acid
CID 44479198
6,8-Difluoro-3-(4-fluorophenyl)sulfonylchromen-2-one
CID 16008701
Phenyl 3-methylsulfonylbenzoate
CID 2668356
4-(4-(4-(Methylsulfonyl)phenyl)-2,5-dioxo-2,5-dihydrofuran-3-yl)phenyl acetate
CID 25116315
Sodium benzoyloxybenzene-4-sulfonate
CID 23675113
4-[(4-Hydroxyphenyl)sulfanyl]phenyl 2-methylbenzoate
CID 849264

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)sulfonylphenyl] 2,5-difluorobenzoate?
The IUPAC name of [4-(4-methoxyphenyl)sulfonylphenyl] 2,5-difluorobenzoate (CID 22081625) is [4-(4-methoxyphenyl)sulfonylphenyl] 2,5-difluorobenzoate.
What is the SMILES notation for [4-(4-methoxyphenyl)sulfonylphenyl] 2,5-difluorobenzoate?
The canonical SMILES for [4-(4-methoxyphenyl)sulfonylphenyl] 2,5-difluorobenzoate is COc1ccc(S(=O)(=O)c2ccc(OC(=O)c3cc(F)ccc3F)cc2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)sulfonylphenyl] 2,5-difluorobenzoate?
The InChIKey is UPIIFJKJRPDKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2O5S/c1-26-14-3-7-16(8-4-14)28(24,25)17-9-5-15(6-10-17)27-20(23)18-12-13(21)2-11-19(18)22/h2-12H,1H3.
What are the key properties of [4-(4-methoxyphenyl)sulfonylphenyl] 2,5-difluorobenzoate?
[4-(4-methoxyphenyl)sulfonylphenyl] 2,5-difluorobenzoate has a molecular weight of 404.39 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)sulfonylphenyl] 2,5-difluorobenzoate is sourced from PubChem (CID 22081625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).