6-(2-butoxyethoxy)hexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C16H25F9O5S — CID 18995407

IUPAC6-(2-butoxyethoxy)hexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCOCCOCCCCCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H25F9O5S/c1-2-3-8-28-11-12-29-9-6-4-5-7-10-30-31(26,27)16(24,25)14(19,20)13(17,18)15(21,22)23/h2-12H2,1H3
InChIKeyRLIQTPYAYUFUNJ-UHFFFAOYSA-N
MW500.42 g/mol
LogP5.15
Rot. Bonds17

About 6-(2-butoxyethoxy)hexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

6-(2-butoxyethoxy)hexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 18995407) has the molecular formula C16H25F9O5S and a molecular weight of 500.42 g/mol. Its IUPAC name is 6-(2-butoxyethoxy)hexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name6-(2-butoxyethoxy)hexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID18995407
Molecular FormulaC16H25F9O5S
Molecular Weight500.42 g/mol
Exact Mass500.13
IUPAC Name6-(2-butoxyethoxy)hexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCOCCOCCCCCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H25F9O5S/c1-2-3-8-28-11-12-29-9-6-4-5-7-10-30-31(26,27)16(24,25)14(19,20)13(17,18)15(21,22)23/h2-12H2,1H3
InChIKeyRLIQTPYAYUFUNJ-UHFFFAOYSA-N
XLogP5.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.42
LogP ≤ 55.15
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-butoxyethoxy)hexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of 6-(2-butoxyethoxy)hexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 18995407) is 6-(2-butoxyethoxy)hexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for 6-(2-butoxyethoxy)hexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for 6-(2-butoxyethoxy)hexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCCCOCCOCCCCCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 6-(2-butoxyethoxy)hexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is RLIQTPYAYUFUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F9O5S/c1-2-3-8-28-11-12-29-9-6-4-5-7-10-30-31(26,27)16(24,25)14(19,20)13(17,18)15(21,22)23/h2-12H2,1H3.
What are the key properties of 6-(2-butoxyethoxy)hexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
6-(2-butoxyethoxy)hexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 500.42 g/mol, XLogP of 5.15, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-butoxyethoxy)hexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 18995407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).