[(1R)-2,2,3,3,4,4,4-heptafluoro-1-phenylmethoxybutyl] 4-methylbenzenesulfonate

C18H15F7O4S — CID 134937973

IUPAC[(1R)-2,2,3,3,4,4,4-heptafluoro-1-phenylmethoxybutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H](OCc2ccccc2)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C18H15F7O4S/c1-12-7-9-14(10-8-12)30(26,27)29-15(28-11-13-5-3-2-4-6-13)16(19,20)17(21,22)18(23,24)25/h2-10,15H,11H2,1H3/t15-/m1/s1
InChIKeyKYSROTQGSZISNT-OAHLLOKOSA-N
MW460.37 g/mol
LogP5.08
Rot. Bonds8

About [(1R)-2,2,3,3,4,4,4-heptafluoro-1-phenylmethoxybutyl] 4-methylbenzenesulfonate

[(1R)-2,2,3,3,4,4,4-heptafluoro-1-phenylmethoxybutyl] 4-methylbenzenesulfonate (PubChem CID 134937973) has the molecular formula C18H15F7O4S and a molecular weight of 460.37 g/mol. Its IUPAC name is [(1R)-2,2,3,3,4,4,4-heptafluoro-1-phenylmethoxybutyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R)-2,2,3,3,4,4,4-heptafluoro-1-phenylmethoxybutyl] 4-methylbenzenesulfonate
PubChem CID134937973
Molecular FormulaC18H15F7O4S
Molecular Weight460.37 g/mol
Exact Mass460.06
IUPAC Name[(1R)-2,2,3,3,4,4,4-heptafluoro-1-phenylmethoxybutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H](OCc2ccccc2)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C18H15F7O4S/c1-12-7-9-14(10-8-12)30(26,27)29-15(28-11-13-5-3-2-4-6-13)16(19,20)17(21,22)18(23,24)25/h2-10,15H,11H2,1H3/t15-/m1/s1
InChIKeyKYSROTQGSZISNT-OAHLLOKOSA-N
XLogP5.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.37
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1R)-2,2,3,3,4,4,4-heptafluoro-1-phenylmethoxybutyl] 4-methylbenzenesulfonate 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 [(1R)-2,2,3,3,4,4,4-heptafluoro-1-phenylmethoxybutyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R)-2,2,3,3,4,4,4-heptafluoro-1-phenylmethoxybutyl] 4-methylbenzenesulfonate (CID 134937973) is [(1R)-2,2,3,3,4,4,4-heptafluoro-1-phenylmethoxybutyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R)-2,2,3,3,4,4,4-heptafluoro-1-phenylmethoxybutyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R)-2,2,3,3,4,4,4-heptafluoro-1-phenylmethoxybutyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H](OCc2ccccc2)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of [(1R)-2,2,3,3,4,4,4-heptafluoro-1-phenylmethoxybutyl] 4-methylbenzenesulfonate?
The InChIKey is KYSROTQGSZISNT-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H15F7O4S/c1-12-7-9-14(10-8-12)30(26,27)29-15(28-11-13-5-3-2-4-6-13)16(19,20)17(21,22)18(23,24)25/h2-10,15H,11H2,1H3/t15-/m1/s1.
What are the key properties of [(1R)-2,2,3,3,4,4,4-heptafluoro-1-phenylmethoxybutyl] 4-methylbenzenesulfonate?
[(1R)-2,2,3,3,4,4,4-heptafluoro-1-phenylmethoxybutyl] 4-methylbenzenesulfonate has a molecular weight of 460.37 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2,2,3,3,4,4,4-heptafluoro-1-phenylmethoxybutyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134937973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).