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

C17H11F17O3S — CID 12033153

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=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)cc1
InChIInChI=1S/C17H11F17O3S/c1-8-2-4-9(5-3-8)38(35,36)37-7-6-10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h2-5H,6-7H2,1H3
InChIKeyWGCSEECKLMOBLT-UHFFFAOYSA-N
MW618.31 g/mol
LogP7.10
Rot. Bonds11

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

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-methylbenzenesulfonate (PubChem CID 12033153) has the molecular formula C17H11F17O3S and a molecular weight of 618.31 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-methylbenzenesulfonate
PubChem CID12033153
Molecular FormulaC17H11F17O3S
Molecular Weight618.31 g/mol
Exact Mass618.02
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=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)cc1
InChIInChI=1S/C17H11F17O3S/c1-8-2-4-9(5-3-8)38(35,36)37-7-6-10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h2-5H,6-7H2,1H3
InChIKeyWGCSEECKLMOBLT-UHFFFAOYSA-N
XLogP7.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.31
LogP ≤ 57.10
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 4-methylbenzenesulfonate with MolForge

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Related Compounds

Ethyl p-methylbenzenesulfonate
CID 6638
Butyl-p-toluenesulfonate
CID 13066
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
2-Propanol, 1,1,1,3,3,3-hexafluoro-, 2-(4-methylbenzenesulfonate)
CID 98916
1-Hexadecanol, 1-(4-methylbenzenesulfonate)
CID 80171
Hexyl p-Toluenesulfonate
CID 220448
2,2,3,3-Tetrafluoropropyl 4-toluenesulfonate
CID 2060597
2,2,3,3,3-Pentafluoropropyl p-Toluenesulfonate
CID 2776017
Ethanol, 2,2,2-trifluoro-, 1-(4-methylbenzenesulfonate)
CID 67942

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 4-methylbenzenesulfonate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-methylbenzenesulfonate (CID 12033153) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-methylbenzenesulfonate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=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)cc1.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-methylbenzenesulfonate?
The InChIKey is WGCSEECKLMOBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F17O3S/c1-8-2-4-9(5-3-8)38(35,36)37-7-6-10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h2-5H,6-7H2,1H3.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-methylbenzenesulfonate?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-methylbenzenesulfonate has a molecular weight of 618.31 g/mol, XLogP of 7.10, 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 4-methylbenzenesulfonate is sourced from PubChem (CID 12033153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).