2,2,3,3,4,4,4-heptafluorobutyl 4-methylbenzenesulfonate

C11H9F7O3S — CID 2063399

IUPAC2,2,3,3,4,4,4-heptafluorobutyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C11H9F7O3S/c1-7-2-4-8(5-3-7)22(19,20)21-6-9(12,13)10(14,15)11(16,17)18/h2-5H,6H2,1H3
InChIKeyNVBRUIASHQWABC-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.53
Rot. Bonds5

About 2,2,3,3,4,4,4-heptafluorobutyl 4-methylbenzenesulfonate

2,2,3,3,4,4,4-heptafluorobutyl 4-methylbenzenesulfonate (PubChem CID 2063399) has the molecular formula C11H9F7O3S and a molecular weight of 354.24 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutyl 4-methylbenzenesulfonate
PubChem CID2063399
Molecular FormulaC11H9F7O3S
Molecular Weight354.24 g/mol
Exact Mass354.02
IUPAC Name2,2,3,3,4,4,4-heptafluorobutyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C11H9F7O3S/c1-7-2-4-8(5-3-7)22(19,20)21-6-9(12,13)10(14,15)11(16,17)18/h2-5H,6H2,1H3
InChIKeyNVBRUIASHQWABC-UHFFFAOYSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,4-heptafluorobutyl 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

Related Compounds

Methyl p-toluenesulfonate
CID 6645
Ethyl p-methylbenzenesulfonate
CID 6638
Butyl-p-toluenesulfonate
CID 13066
p-Toluenesulfonic acid, 2-propynyl ester
CID 22547
Ethanol, 2-chloro-, 1-(4-methylbenzenesulfonate)
CID 6639
Propyl p-toluenesulfonate
CID 69035
Cyclohexyl p-toluenesulfonate
CID 13722
1H,1H,7H-Dodecafluoroheptyl toluene-4-sulphonate
CID 562853
2-Pentanol, 2-(4-methylbenzenesulfonate)
CID 99753
Isopropyl tosylate
CID 598985
Isobutyl p-toluenesulfonate
CID 310590
3-Chloropropyl p-toluenesulfonate
CID 69434

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 4-methylbenzenesulfonate?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 4-methylbenzenesulfonate (CID 2063399) is 2,2,3,3,4,4,4-heptafluorobutyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutyl 4-methylbenzenesulfonate?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutyl 4-methylbenzenesulfonate?
The InChIKey is NVBRUIASHQWABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F7O3S/c1-7-2-4-8(5-3-7)22(19,20)21-6-9(12,13)10(14,15)11(16,17)18/h2-5H,6H2,1H3.
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutyl 4-methylbenzenesulfonate?
2,2,3,3,4,4,4-heptafluorobutyl 4-methylbenzenesulfonate has a molecular weight of 354.24 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutyl 4-methylbenzenesulfonate is sourced from PubChem (CID 2063399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).