1-[2-[1,1-difluoro-2-[(2S)-2-fluoropropoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2,3,3,4,4,4-nonafluorobutane;4-methylbenzenesulfonic acid

C18H16F16O6S — CID 18393326

IUPAC1-[2-[1,1-difluoro-2-[(2S)-2-fluoropropoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2,3,3,4,4,4-nonafluorobutane;4-methylbenzenesulfonic acid
SMILESC[C@H](F)COCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H8F16O3.C7H8O3S/c1-4(12)2-28-3-5(13,14)29-10(24,25)11(26,27)30-9(22,23)7(17,18)6(15,16)8(19,20)21;1-6-2-4-7(5-3-6)11(8,9)10/h4H,2-3H2,1H3;2-5H,1H3,(H,8,9,10)/t4-;/m0./s1
InChIKeyFTSFFTRCWHPYIL-WCCKRBBISA-N
MW664.35 g/mol
LogP6.84
Rot. Bonds12

About 1-[2-[1,1-difluoro-2-[(2S)-2-fluoropropoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2,3,3,4,4,4-nonafluorobutane;4-methylbenzenesulfonic acid

1-[2-[1,1-difluoro-2-[(2S)-2-fluoropropoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2,3,3,4,4,4-nonafluorobutane;4-methylbenzenesulfonic acid (PubChem CID 18393326) has the molecular formula C18H16F16O6S and a molecular weight of 664.35 g/mol. Its IUPAC name is 1-[2-[1,1-difluoro-2-[(2S)-2-fluoropropoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2,3,3,4,4,4-nonafluorobutane;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name1-[2-[1,1-difluoro-2-[(2S)-2-fluoropropoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2,3,3,4,4,4-nonafluorobutane;4-methylbenzenesulfonic acid
PubChem CID18393326
Molecular FormulaC18H16F16O6S
Molecular Weight664.35 g/mol
Exact Mass664.04
IUPAC Name1-[2-[1,1-difluoro-2-[(2S)-2-fluoropropoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2,3,3,4,4,4-nonafluorobutane;4-methylbenzenesulfonic acid
SMILESC[C@H](F)COCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H8F16O3.C7H8O3S/c1-4(12)2-28-3-5(13,14)29-10(24,25)11(26,27)30-9(22,23)7(17,18)6(15,16)8(19,20)21;1-6-2-4-7(5-3-6)11(8,9)10/h4H,2-3H2,1H3;2-5H,1H3,(H,8,9,10)/t4-;/m0./s1
InChIKeyFTSFFTRCWHPYIL-WCCKRBBISA-N
XLogP6.84
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.35
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1,1-difluoro-2-[(2S)-2-fluoropropoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2,3,3,4,4,4-nonafluorobutane;4-methylbenzenesulfonic acid?
The IUPAC name of 1-[2-[1,1-difluoro-2-[(2S)-2-fluoropropoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2,3,3,4,4,4-nonafluorobutane;4-methylbenzenesulfonic acid (CID 18393326) is 1-[2-[1,1-difluoro-2-[(2S)-2-fluoropropoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2,3,3,4,4,4-nonafluorobutane;4-methylbenzenesulfonic acid.
What is the SMILES notation for 1-[2-[1,1-difluoro-2-[(2S)-2-fluoropropoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2,3,3,4,4,4-nonafluorobutane;4-methylbenzenesulfonic acid?
The canonical SMILES for 1-[2-[1,1-difluoro-2-[(2S)-2-fluoropropoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2,3,3,4,4,4-nonafluorobutane;4-methylbenzenesulfonic acid is C[C@H](F)COCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 1-[2-[1,1-difluoro-2-[(2S)-2-fluoropropoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2,3,3,4,4,4-nonafluorobutane;4-methylbenzenesulfonic acid?
The InChIKey is FTSFFTRCWHPYIL-WCCKRBBISA-N. The full InChI is InChI=1S/C11H8F16O3.C7H8O3S/c1-4(12)2-28-3-5(13,14)29-10(24,25)11(26,27)30-9(22,23)7(17,18)6(15,16)8(19,20)21;1-6-2-4-7(5-3-6)11(8,9)10/h4H,2-3H2,1H3;2-5H,1H3,(H,8,9,10)/t4-;/m0./s1.
What are the key properties of 1-[2-[1,1-difluoro-2-[(2S)-2-fluoropropoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2,3,3,4,4,4-nonafluorobutane;4-methylbenzenesulfonic acid?
1-[2-[1,1-difluoro-2-[(2S)-2-fluoropropoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2,3,3,4,4,4-nonafluorobutane;4-methylbenzenesulfonic acid has a molecular weight of 664.35 g/mol, XLogP of 6.84, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1,1-difluoro-2-[(2S)-2-fluoropropoxy]ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2,3,3,4,4,4-nonafluorobutane;4-methylbenzenesulfonic acid is sourced from PubChem (CID 18393326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).