(4-methylphenyl) 4-methyl-3-(2,2,3,3,3-pentafluoropropoxy)benzenesulfonate

C17H15F5O4S — CID 87824198

IUPAC(4-methylphenyl) 4-methyl-3-(2,2,3,3,3-pentafluoropropoxy)benzenesulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccc(C)c(OCC(F)(F)C(F)(F)F)c2)cc1
InChIInChI=1S/C17H15F5O4S/c1-11-3-6-13(7-4-11)26-27(23,24)14-8-5-12(2)15(9-14)25-10-16(18,19)17(20,21)22/h3-9H,10H2,1-2H3
InChIKeyKGILFFPMCRRVDQ-UHFFFAOYSA-N
MW410.36 g/mol
LogP4.65
Rot. Bonds6

About (4-methylphenyl) 4-methyl-3-(2,2,3,3,3-pentafluoropropoxy)benzenesulfonate

(4-methylphenyl) 4-methyl-3-(2,2,3,3,3-pentafluoropropoxy)benzenesulfonate (PubChem CID 87824198) has the molecular formula C17H15F5O4S and a molecular weight of 410.36 g/mol. Its IUPAC name is (4-methylphenyl) 4-methyl-3-(2,2,3,3,3-pentafluoropropoxy)benzenesulfonate.

Molecular Properties

Compound Name(4-methylphenyl) 4-methyl-3-(2,2,3,3,3-pentafluoropropoxy)benzenesulfonate
PubChem CID87824198
Molecular FormulaC17H15F5O4S
Molecular Weight410.36 g/mol
Exact Mass410.06
IUPAC Name(4-methylphenyl) 4-methyl-3-(2,2,3,3,3-pentafluoropropoxy)benzenesulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccc(C)c(OCC(F)(F)C(F)(F)F)c2)cc1
InChIInChI=1S/C17H15F5O4S/c1-11-3-6-13(7-4-11)26-27(23,24)14-8-5-12(2)15(9-14)25-10-16(18,19)17(20,21)22/h3-9H,10H2,1-2H3
InChIKeyKGILFFPMCRRVDQ-UHFFFAOYSA-N
XLogP4.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 4-methyl-3-(2,2,3,3,3-pentafluoropropoxy)benzenesulfonate?
The IUPAC name of (4-methylphenyl) 4-methyl-3-(2,2,3,3,3-pentafluoropropoxy)benzenesulfonate (CID 87824198) is (4-methylphenyl) 4-methyl-3-(2,2,3,3,3-pentafluoropropoxy)benzenesulfonate.
What is the SMILES notation for (4-methylphenyl) 4-methyl-3-(2,2,3,3,3-pentafluoropropoxy)benzenesulfonate?
The canonical SMILES for (4-methylphenyl) 4-methyl-3-(2,2,3,3,3-pentafluoropropoxy)benzenesulfonate is Cc1ccc(OS(=O)(=O)c2ccc(C)c(OCC(F)(F)C(F)(F)F)c2)cc1.
What is the InChIKey of (4-methylphenyl) 4-methyl-3-(2,2,3,3,3-pentafluoropropoxy)benzenesulfonate?
The InChIKey is KGILFFPMCRRVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F5O4S/c1-11-3-6-13(7-4-11)26-27(23,24)14-8-5-12(2)15(9-14)25-10-16(18,19)17(20,21)22/h3-9H,10H2,1-2H3.
What are the key properties of (4-methylphenyl) 4-methyl-3-(2,2,3,3,3-pentafluoropropoxy)benzenesulfonate?
(4-methylphenyl) 4-methyl-3-(2,2,3,3,3-pentafluoropropoxy)benzenesulfonate has a molecular weight of 410.36 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 4-methyl-3-(2,2,3,3,3-pentafluoropropoxy)benzenesulfonate is sourced from PubChem (CID 87824198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).