4-(2-butoxyethoxy)butyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C14H21F9O5S — CID 18995382

IUPAC4-(2-butoxyethoxy)butyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCOCCOCCCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H21F9O5S/c1-2-3-6-26-9-10-27-7-4-5-8-28-29(24,25)14(22,23)12(17,18)11(15,16)13(19,20)21/h2-10H2,1H3
InChIKeyMKOCRTRYSKFFIA-UHFFFAOYSA-N
MW472.37 g/mol
LogP4.37
Rot. Bonds15

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

4-(2-butoxyethoxy)butyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 18995382) has the molecular formula C14H21F9O5S and a molecular weight of 472.37 g/mol. Its IUPAC name is 4-(2-butoxyethoxy)butyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name4-(2-butoxyethoxy)butyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID18995382
Molecular FormulaC14H21F9O5S
Molecular Weight472.37 g/mol
Exact Mass472.10
IUPAC Name4-(2-butoxyethoxy)butyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCOCCOCCCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H21F9O5S/c1-2-3-6-26-9-10-27-7-4-5-8-28-29(24,25)14(22,23)12(17,18)11(15,16)13(19,20)21/h2-10H2,1H3
InChIKeyMKOCRTRYSKFFIA-UHFFFAOYSA-N
XLogP4.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.37
LogP ≤ 54.37
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 4-(2-butoxyethoxy)butyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of 4-(2-butoxyethoxy)butyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 18995382) is 4-(2-butoxyethoxy)butyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for 4-(2-butoxyethoxy)butyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for 4-(2-butoxyethoxy)butyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCCCOCCOCCCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-(2-butoxyethoxy)butyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is MKOCRTRYSKFFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F9O5S/c1-2-3-6-26-9-10-27-7-4-5-8-28-29(24,25)14(22,23)12(17,18)11(15,16)13(19,20)21/h2-10H2,1H3.
What are the key properties of 4-(2-butoxyethoxy)butyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
4-(2-butoxyethoxy)butyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 472.37 g/mol, XLogP of 4.37, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butoxyethoxy)butyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 18995382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).