[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfonyloxyphenyl)propan-2-yl]phenyl] methanesulfonate

C17H14F6O6S2 — CID 14205044

IUPAC[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfonyloxyphenyl)propan-2-yl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(C(c2ccc(OS(C)(=O)=O)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C17H14F6O6S2/c1-30(24,25)28-13-7-3-11(4-8-13)15(16(18,19)20,17(21,22)23)12-5-9-14(10-6-12)29-31(2,26)27/h3-10H,1-2H3
InChIKeyWCLFNEOODLYWBR-UHFFFAOYSA-N
MW492.42 g/mol
LogP3.77
Rot. Bonds6

About [4-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfonyloxyphenyl)propan-2-yl]phenyl] methanesulfonate

[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfonyloxyphenyl)propan-2-yl]phenyl] methanesulfonate (PubChem CID 14205044) has the molecular formula C17H14F6O6S2 and a molecular weight of 492.42 g/mol. Its IUPAC name is [4-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfonyloxyphenyl)propan-2-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfonyloxyphenyl)propan-2-yl]phenyl] methanesulfonate
PubChem CID14205044
Molecular FormulaC17H14F6O6S2
Molecular Weight492.42 g/mol
Exact Mass492.01
IUPAC Name[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfonyloxyphenyl)propan-2-yl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(C(c2ccc(OS(C)(=O)=O)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C17H14F6O6S2/c1-30(24,25)28-13-7-3-11(4-8-13)15(16(18,19)20,17(21,22)23)12-5-9-14(10-6-12)29-31(2,26)27/h3-10H,1-2H3
InChIKeyWCLFNEOODLYWBR-UHFFFAOYSA-N
XLogP3.77
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.42
LogP ≤ 53.77
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-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfonyloxyphenyl)propan-2-yl]phenyl] methanesulfonate?
The IUPAC name of [4-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfonyloxyphenyl)propan-2-yl]phenyl] methanesulfonate (CID 14205044) is [4-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfonyloxyphenyl)propan-2-yl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfonyloxyphenyl)propan-2-yl]phenyl] methanesulfonate?
The canonical SMILES for [4-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfonyloxyphenyl)propan-2-yl]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(C(c2ccc(OS(C)(=O)=O)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of [4-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfonyloxyphenyl)propan-2-yl]phenyl] methanesulfonate?
The InChIKey is WCLFNEOODLYWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6O6S2/c1-30(24,25)28-13-7-3-11(4-8-13)15(16(18,19)20,17(21,22)23)12-5-9-14(10-6-12)29-31(2,26)27/h3-10H,1-2H3.
What are the key properties of [4-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfonyloxyphenyl)propan-2-yl]phenyl] methanesulfonate?
[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfonyloxyphenyl)propan-2-yl]phenyl] methanesulfonate has a molecular weight of 492.42 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfonyloxyphenyl)propan-2-yl]phenyl] methanesulfonate is sourced from PubChem (CID 14205044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).