dibutyl-(2-cyclohexyl-2-oxoethyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C20H31F9O4S2 — CID 18547772

IUPACdibutyl-(2-cyclohexyl-2-oxoethyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCC[S+](CCCC)CC(=O)C1CCCCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H31OS.C4HF9O3S/c1-3-5-12-18(13-6-4-2)14-16(17)15-10-8-7-9-11-15;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h15H,3-14H2,1-2H3;(H,14,15,16)/q+1;/p-1
InChIKeyZDZJBKJJWKAVSE-UHFFFAOYSA-M
MW570.58 g/mol
LogP6.31
Rot. Bonds12

About dibutyl-(2-cyclohexyl-2-oxoethyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

dibutyl-(2-cyclohexyl-2-oxoethyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 18547772) has the molecular formula C20H31F9O4S2 and a molecular weight of 570.58 g/mol. Its IUPAC name is dibutyl-(2-cyclohexyl-2-oxoethyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Namedibutyl-(2-cyclohexyl-2-oxoethyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID18547772
Molecular FormulaC20H31F9O4S2
Molecular Weight570.58 g/mol
Exact Mass570.15
IUPAC Namedibutyl-(2-cyclohexyl-2-oxoethyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCC[S+](CCCC)CC(=O)C1CCCCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H31OS.C4HF9O3S/c1-3-5-12-18(13-6-4-2)14-16(17)15-10-8-7-9-11-15;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h15H,3-14H2,1-2H3;(H,14,15,16)/q+1;/p-1
InChIKeyZDZJBKJJWKAVSE-UHFFFAOYSA-M
XLogP6.31
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.58
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'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 dibutyl-(2-cyclohexyl-2-oxoethyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of dibutyl-(2-cyclohexyl-2-oxoethyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 18547772) is dibutyl-(2-cyclohexyl-2-oxoethyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for dibutyl-(2-cyclohexyl-2-oxoethyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for dibutyl-(2-cyclohexyl-2-oxoethyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCCC[S+](CCCC)CC(=O)C1CCCCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of dibutyl-(2-cyclohexyl-2-oxoethyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is ZDZJBKJJWKAVSE-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H31OS.C4HF9O3S/c1-3-5-12-18(13-6-4-2)14-16(17)15-10-8-7-9-11-15;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h15H,3-14H2,1-2H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of dibutyl-(2-cyclohexyl-2-oxoethyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
dibutyl-(2-cyclohexyl-2-oxoethyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 570.58 g/mol, XLogP of 6.31, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-(2-cyclohexyl-2-oxoethyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 18547772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).