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

C19H17F15O4S — CID 54416840

IUPAC1-[6,6-difluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexyl]sulfonyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)CCCCCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C19H17F15O4S/c1-11-5-7-12(8-6-11)39(35,36)10-4-2-3-9-13(20,21)37-18(31,32)19(33,34)38-17(29,30)15(24,25)14(22,23)16(26,27)28/h5-8H,2-4,9-10H2,1H3
InChIKeyVYBBSXLSISWUKP-UHFFFAOYSA-N
MW626.38 g/mol
LogP7.57
Rot. Bonds14

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

1-[6,6-difluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexyl]sulfonyl-4-methylbenzene (PubChem CID 54416840) has the molecular formula C19H17F15O4S and a molecular weight of 626.38 g/mol. Its IUPAC name is 1-[6,6-difluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[6,6-difluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexyl]sulfonyl-4-methylbenzene
PubChem CID54416840
Molecular FormulaC19H17F15O4S
Molecular Weight626.38 g/mol
Exact Mass626.06
IUPAC Name1-[6,6-difluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexyl]sulfonyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)CCCCCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C19H17F15O4S/c1-11-5-7-12(8-6-11)39(35,36)10-4-2-3-9-13(20,21)37-18(31,32)19(33,34)38-17(29,30)15(24,25)14(22,23)16(26,27)28/h5-8H,2-4,9-10H2,1H3
InChIKeyVYBBSXLSISWUKP-UHFFFAOYSA-N
XLogP7.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.38
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6,6-difluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[6,6-difluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexyl]sulfonyl-4-methylbenzene (CID 54416840) is 1-[6,6-difluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[6,6-difluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[6,6-difluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexyl]sulfonyl-4-methylbenzene is Cc1ccc(S(=O)(=O)CCCCCC(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 1-[6,6-difluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexyl]sulfonyl-4-methylbenzene?
The InChIKey is VYBBSXLSISWUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F15O4S/c1-11-5-7-12(8-6-11)39(35,36)10-4-2-3-9-13(20,21)37-18(31,32)19(33,34)38-17(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 1-[6,6-difluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexyl]sulfonyl-4-methylbenzene?
1-[6,6-difluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexyl]sulfonyl-4-methylbenzene has a molecular weight of 626.38 g/mol, XLogP of 7.57, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,6-difluoro-6-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]hexyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 54416840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).