3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl benzenesulfonate

C16H9F17O3S — CID 11961462

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl benzenesulfonate
SMILESO=S(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H9F17O3S/c17-9(18,6-7-36-37(34,35)8-4-2-1-3-5-8)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1-5H,6-7H2
InChIKeyPKOKQUUBNQUFTA-UHFFFAOYSA-N
MW604.28 g/mol
LogP6.79
Rot. Bonds11

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl benzenesulfonate

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl benzenesulfonate (PubChem CID 11961462) has the molecular formula C16H9F17O3S and a molecular weight of 604.28 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl benzenesulfonate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl benzenesulfonate
PubChem CID11961462
Molecular FormulaC16H9F17O3S
Molecular Weight604.28 g/mol
Exact Mass604.00
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl benzenesulfonate
SMILESO=S(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H9F17O3S/c17-9(18,6-7-36-37(34,35)8-4-2-1-3-5-8)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1-5H,6-7H2
InChIKeyPKOKQUUBNQUFTA-UHFFFAOYSA-N
XLogP6.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.28
LogP ≤ 56.79
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 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl benzenesulfonate 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

1H,1H,7H-Dodecafluoroheptyl toluene-4-sulphonate
CID 562853
Benzenesulfonic acid, dodecyl ester
CID 15900
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl 4-methylbenzene-1-sulfonate
CID 299932
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl 4-methylbenzene-1-sulfonate
CID 12033153
3,3,4,4,5,5,6,6,6-Nonafluorohexyl 4-methylbenzene-1-sulfonate
CID 86642966
2,2,2-Trifluoroethyl benzenesulfonate
CID 296341
1h,1h-Perfluorohexyl p-toluenesulfonate
CID 2782407
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl 4-methylbenzene-1-sulfonate
CID 4983457
Tridecan-1-yl benzenesulphonate
CID 117520
Decyl benzenesulfonate
CID 181689
Octyl benzenesulfonate
CID 19431834
7,7,8,8,9,9,10,10,11,11,12,12,12-Tridecafluoro-dodecyl tosylate
CID 23497057

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl benzenesulfonate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl benzenesulfonate (CID 11961462) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl benzenesulfonate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl benzenesulfonate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl benzenesulfonate is O=S(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl benzenesulfonate?
The InChIKey is PKOKQUUBNQUFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F17O3S/c17-9(18,6-7-36-37(34,35)8-4-2-1-3-5-8)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1-5H,6-7H2.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl benzenesulfonate?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl benzenesulfonate has a molecular weight of 604.28 g/mol, XLogP of 6.79, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl benzenesulfonate is sourced from PubChem (CID 11961462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).