[1-[4-[4-(1,1,2,2,3,4,4,5,5,5-decafluoro-3-methylsulfonyloxypentyl)phenoxy]phenyl]-1,1,2,2,3,4,4,5,5,5-decafluoropentan-3-yl] methanesulfonate

C24H14F20O7S2 — CID 22603552

IUPAC[1-[4-[4-(1,1,2,2,3,4,4,5,5,5-decafluoro-3-methylsulfonyloxypentyl)phenoxy]phenyl]-1,1,2,2,3,4,4,5,5,5-decafluoropentan-3-yl] methanesulfonate
SMILESCS(=O)(=O)OC(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)c1ccc(Oc2ccc(C(F)(F)C(F)(F)C(F)(OS(C)(=O)=O)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H14F20O7S2/c1-52(45,46)50-21(37,19(33,34)23(39,40)41)17(29,30)15(25,26)11-3-7-13(8-4-11)49-14-9-5-12(6-10-14)16(27,28)18(31,32)22(38,51-53(2,47)48)20(35,36)24(42,43)44/h3-10H,1-2H3
InChIKeyZUGZRWQEQQJPTR-UHFFFAOYSA-N
MW858.46 g/mol
LogP8.61
Rot. Bonds14

About [1-[4-[4-(1,1,2,2,3,4,4,5,5,5-decafluoro-3-methylsulfonyloxypentyl)phenoxy]phenyl]-1,1,2,2,3,4,4,5,5,5-decafluoropentan-3-yl] methanesulfonate

[1-[4-[4-(1,1,2,2,3,4,4,5,5,5-decafluoro-3-methylsulfonyloxypentyl)phenoxy]phenyl]-1,1,2,2,3,4,4,5,5,5-decafluoropentan-3-yl] methanesulfonate (PubChem CID 22603552) has the molecular formula C24H14F20O7S2 and a molecular weight of 858.46 g/mol. Its IUPAC name is [1-[4-[4-(1,1,2,2,3,4,4,5,5,5-decafluoro-3-methylsulfonyloxypentyl)phenoxy]phenyl]-1,1,2,2,3,4,4,5,5,5-decafluoropentan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[1-[4-[4-(1,1,2,2,3,4,4,5,5,5-decafluoro-3-methylsulfonyloxypentyl)phenoxy]phenyl]-1,1,2,2,3,4,4,5,5,5-decafluoropentan-3-yl] methanesulfonate
PubChem CID22603552
Molecular FormulaC24H14F20O7S2
Molecular Weight858.46 g/mol
Exact Mass857.99
IUPAC Name[1-[4-[4-(1,1,2,2,3,4,4,5,5,5-decafluoro-3-methylsulfonyloxypentyl)phenoxy]phenyl]-1,1,2,2,3,4,4,5,5,5-decafluoropentan-3-yl] methanesulfonate
SMILESCS(=O)(=O)OC(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)c1ccc(Oc2ccc(C(F)(F)C(F)(F)C(F)(OS(C)(=O)=O)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H14F20O7S2/c1-52(45,46)50-21(37,19(33,34)23(39,40)41)17(29,30)15(25,26)11-3-7-13(8-4-11)49-14-9-5-12(6-10-14)16(27,28)18(31,32)22(38,51-53(2,47)48)20(35,36)24(42,43)44/h3-10H,1-2H3
InChIKeyZUGZRWQEQQJPTR-UHFFFAOYSA-N
XLogP8.61
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.46
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-[4-[4-(1,1,2,2,3,4,4,5,5,5-decafluoro-3-methylsulfonyloxypentyl)phenoxy]phenyl]-1,1,2,2,3,4,4,5,5,5-decafluoropentan-3-yl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[4-[4-(1,1,2,2,3,4,4,5,5,5-decafluoro-3-methylsulfonyloxypentyl)phenoxy]phenyl]-1,1,2,2,3,4,4,5,5,5-decafluoropentan-3-yl] methanesulfonate?
The IUPAC name of [1-[4-[4-(1,1,2,2,3,4,4,5,5,5-decafluoro-3-methylsulfonyloxypentyl)phenoxy]phenyl]-1,1,2,2,3,4,4,5,5,5-decafluoropentan-3-yl] methanesulfonate (CID 22603552) is [1-[4-[4-(1,1,2,2,3,4,4,5,5,5-decafluoro-3-methylsulfonyloxypentyl)phenoxy]phenyl]-1,1,2,2,3,4,4,5,5,5-decafluoropentan-3-yl] methanesulfonate.
What is the SMILES notation for [1-[4-[4-(1,1,2,2,3,4,4,5,5,5-decafluoro-3-methylsulfonyloxypentyl)phenoxy]phenyl]-1,1,2,2,3,4,4,5,5,5-decafluoropentan-3-yl] methanesulfonate?
The canonical SMILES for [1-[4-[4-(1,1,2,2,3,4,4,5,5,5-decafluoro-3-methylsulfonyloxypentyl)phenoxy]phenyl]-1,1,2,2,3,4,4,5,5,5-decafluoropentan-3-yl] methanesulfonate is CS(=O)(=O)OC(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)c1ccc(Oc2ccc(C(F)(F)C(F)(F)C(F)(OS(C)(=O)=O)C(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of [1-[4-[4-(1,1,2,2,3,4,4,5,5,5-decafluoro-3-methylsulfonyloxypentyl)phenoxy]phenyl]-1,1,2,2,3,4,4,5,5,5-decafluoropentan-3-yl] methanesulfonate?
The InChIKey is ZUGZRWQEQQJPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F20O7S2/c1-52(45,46)50-21(37,19(33,34)23(39,40)41)17(29,30)15(25,26)11-3-7-13(8-4-11)49-14-9-5-12(6-10-14)16(27,28)18(31,32)22(38,51-53(2,47)48)20(35,36)24(42,43)44/h3-10H,1-2H3.
What are the key properties of [1-[4-[4-(1,1,2,2,3,4,4,5,5,5-decafluoro-3-methylsulfonyloxypentyl)phenoxy]phenyl]-1,1,2,2,3,4,4,5,5,5-decafluoropentan-3-yl] methanesulfonate?
[1-[4-[4-(1,1,2,2,3,4,4,5,5,5-decafluoro-3-methylsulfonyloxypentyl)phenoxy]phenyl]-1,1,2,2,3,4,4,5,5,5-decafluoropentan-3-yl] methanesulfonate has a molecular weight of 858.46 g/mol, XLogP of 8.61, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[4-(1,1,2,2,3,4,4,5,5,5-decafluoro-3-methylsulfonyloxypentyl)phenoxy]phenyl]-1,1,2,2,3,4,4,5,5,5-decafluoropentan-3-yl] methanesulfonate is sourced from PubChem (CID 22603552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).