decyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C14H21F9O3S — CID 18995448

IUPACdecyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCCCCCCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H21F9O3S/c1-2-3-4-5-6-7-8-9-10-26-27(24,25)14(22,23)12(17,18)11(15,16)13(19,20)21/h2-10H2,1H3
InChIKeyNUUOYYMRQNFUJM-UHFFFAOYSA-N
MW440.37 g/mol
LogP5.90
Rot. Bonds13

About decyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

decyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 18995448) has the molecular formula C14H21F9O3S and a molecular weight of 440.37 g/mol. Its IUPAC name is decyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Namedecyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID18995448
Molecular FormulaC14H21F9O3S
Molecular Weight440.37 g/mol
Exact Mass440.11
IUPAC Namedecyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCCCCCCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H21F9O3S/c1-2-3-4-5-6-7-8-9-10-26-27(24,25)14(22,23)12(17,18)11(15,16)13(19,20)21/h2-10H2,1H3
InChIKeyNUUOYYMRQNFUJM-UHFFFAOYSA-N
XLogP5.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.37
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 decyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of decyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 18995448) is decyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for decyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for decyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCCCCCCCCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of decyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is NUUOYYMRQNFUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F9O3S/c1-2-3-4-5-6-7-8-9-10-26-27(24,25)14(22,23)12(17,18)11(15,16)13(19,20)21/h2-10H2,1H3.
What are the key properties of decyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
decyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 440.37 g/mol, XLogP of 5.90, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 18995448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).