[4-[2-(3,5-difluoro-4-methylsulfonyloxyphenyl)propan-2-yl]-2,6-difluorophenyl] methanesulfonate

C17H16F4O6S2 — CID 22572234

IUPAC[4-[2-(3,5-difluoro-4-methylsulfonyloxyphenyl)propan-2-yl]-2,6-difluorophenyl] methanesulfonate
SMILESCC(C)(c1cc(F)c(OS(C)(=O)=O)c(F)c1)c1cc(F)c(OS(C)(=O)=O)c(F)c1
InChIInChI=1S/C17H16F4O6S2/c1-17(2,9-5-11(18)15(12(19)6-9)26-28(3,22)23)10-7-13(20)16(14(21)8-10)27-29(4,24)25/h5-8H,1-4H3
InChIKeyVOMLLQCELKTJCE-UHFFFAOYSA-N
MW456.44 g/mol
LogP3.25
Rot. Bonds6

About [4-[2-(3,5-difluoro-4-methylsulfonyloxyphenyl)propan-2-yl]-2,6-difluorophenyl] methanesulfonate

[4-[2-(3,5-difluoro-4-methylsulfonyloxyphenyl)propan-2-yl]-2,6-difluorophenyl] methanesulfonate (PubChem CID 22572234) has the molecular formula C17H16F4O6S2 and a molecular weight of 456.44 g/mol. Its IUPAC name is [4-[2-(3,5-difluoro-4-methylsulfonyloxyphenyl)propan-2-yl]-2,6-difluorophenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[2-(3,5-difluoro-4-methylsulfonyloxyphenyl)propan-2-yl]-2,6-difluorophenyl] methanesulfonate
PubChem CID22572234
Molecular FormulaC17H16F4O6S2
Molecular Weight456.44 g/mol
Exact Mass456.03
IUPAC Name[4-[2-(3,5-difluoro-4-methylsulfonyloxyphenyl)propan-2-yl]-2,6-difluorophenyl] methanesulfonate
SMILESCC(C)(c1cc(F)c(OS(C)(=O)=O)c(F)c1)c1cc(F)c(OS(C)(=O)=O)c(F)c1
InChIInChI=1S/C17H16F4O6S2/c1-17(2,9-5-11(18)15(12(19)6-9)26-28(3,22)23)10-7-13(20)16(14(21)8-10)27-29(4,24)25/h5-8H,1-4H3
InChIKeyVOMLLQCELKTJCE-UHFFFAOYSA-N
XLogP3.25
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(3,5-difluoro-4-methylsulfonyloxyphenyl)propan-2-yl]-2,6-difluorophenyl] methanesulfonate?
The IUPAC name of [4-[2-(3,5-difluoro-4-methylsulfonyloxyphenyl)propan-2-yl]-2,6-difluorophenyl] methanesulfonate (CID 22572234) is [4-[2-(3,5-difluoro-4-methylsulfonyloxyphenyl)propan-2-yl]-2,6-difluorophenyl] methanesulfonate.
What is the SMILES notation for [4-[2-(3,5-difluoro-4-methylsulfonyloxyphenyl)propan-2-yl]-2,6-difluorophenyl] methanesulfonate?
The canonical SMILES for [4-[2-(3,5-difluoro-4-methylsulfonyloxyphenyl)propan-2-yl]-2,6-difluorophenyl] methanesulfonate is CC(C)(c1cc(F)c(OS(C)(=O)=O)c(F)c1)c1cc(F)c(OS(C)(=O)=O)c(F)c1.
What is the InChIKey of [4-[2-(3,5-difluoro-4-methylsulfonyloxyphenyl)propan-2-yl]-2,6-difluorophenyl] methanesulfonate?
The InChIKey is VOMLLQCELKTJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4O6S2/c1-17(2,9-5-11(18)15(12(19)6-9)26-28(3,22)23)10-7-13(20)16(14(21)8-10)27-29(4,24)25/h5-8H,1-4H3.
What are the key properties of [4-[2-(3,5-difluoro-4-methylsulfonyloxyphenyl)propan-2-yl]-2,6-difluorophenyl] methanesulfonate?
[4-[2-(3,5-difluoro-4-methylsulfonyloxyphenyl)propan-2-yl]-2,6-difluorophenyl] methanesulfonate has a molecular weight of 456.44 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3,5-difluoro-4-methylsulfonyloxyphenyl)propan-2-yl]-2,6-difluorophenyl] methanesulfonate is sourced from PubChem (CID 22572234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).