[6,6-difluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexyl] 4-methylbenzenesulfonate

C19H17F15O5S — CID 54308005

IUPAC[6,6-difluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C19H17F15O5S/c1-11-5-7-12(8-6-11)40(35,36)37-10-4-2-3-9-13(20,21)38-18(31,32)19(33,34)39-17(29,30)15(24,25)14(22,23)16(26,27)28/h5-8H,2-4,9-10H2,1H3
InChIKeySIXATZJYNSRZLY-UHFFFAOYSA-N
MW642.38 g/mol
LogP7.50
Rot. Bonds15

About [6,6-difluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexyl] 4-methylbenzenesulfonate

[6,6-difluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexyl] 4-methylbenzenesulfonate (PubChem CID 54308005) has the molecular formula C19H17F15O5S and a molecular weight of 642.38 g/mol. Its IUPAC name is [6,6-difluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[6,6-difluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexyl] 4-methylbenzenesulfonate
PubChem CID54308005
Molecular FormulaC19H17F15O5S
Molecular Weight642.38 g/mol
Exact Mass642.06
IUPAC Name[6,6-difluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C19H17F15O5S/c1-11-5-7-12(8-6-11)40(35,36)37-10-4-2-3-9-13(20,21)38-18(31,32)19(33,34)39-17(29,30)15(24,25)14(22,23)16(26,27)28/h5-8H,2-4,9-10H2,1H3
InChIKeySIXATZJYNSRZLY-UHFFFAOYSA-N
XLogP7.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.38
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [6,6-difluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexyl] 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6,6-difluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexyl] 4-methylbenzenesulfonate?
The IUPAC name of [6,6-difluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexyl] 4-methylbenzenesulfonate (CID 54308005) is [6,6-difluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [6,6-difluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexyl] 4-methylbenzenesulfonate?
The canonical SMILES for [6,6-difluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of [6,6-difluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexyl] 4-methylbenzenesulfonate?
The InChIKey is SIXATZJYNSRZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F15O5S/c1-11-5-7-12(8-6-11)40(35,36)37-10-4-2-3-9-13(20,21)38-18(31,32)19(33,34)39-17(29,30)15(24,25)14(22,23)16(26,27)28/h5-8H,2-4,9-10H2,1H3.
What are the key properties of [6,6-difluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexyl] 4-methylbenzenesulfonate?
[6,6-difluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexyl] 4-methylbenzenesulfonate has a molecular weight of 642.38 g/mol, XLogP of 7.50, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6,6-difluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 54308005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).