(2-cyclopentyl-2-oxoethyl)-diethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C15H21F9O4S2 — CID 18547683

IUPAC(2-cyclopentyl-2-oxoethyl)-diethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC[S+](CC)CC(=O)C1CCCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H21OS.C4HF9O3S/c1-3-13(4-2)9-11(12)10-7-5-6-8-10;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h10H,3-9H2,1-2H3;(H,14,15,16)/q+1;/p-1
InChIKeyYHEWGYWZFJMUJH-UHFFFAOYSA-M
MW500.45 g/mol
LogP4.36
Rot. Bonds8

About (2-cyclopentyl-2-oxoethyl)-diethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

(2-cyclopentyl-2-oxoethyl)-diethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 18547683) has the molecular formula C15H21F9O4S2 and a molecular weight of 500.45 g/mol. Its IUPAC name is (2-cyclopentyl-2-oxoethyl)-diethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name(2-cyclopentyl-2-oxoethyl)-diethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID18547683
Molecular FormulaC15H21F9O4S2
Molecular Weight500.45 g/mol
Exact Mass500.07
IUPAC Name(2-cyclopentyl-2-oxoethyl)-diethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC[S+](CC)CC(=O)C1CCCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H21OS.C4HF9O3S/c1-3-13(4-2)9-11(12)10-7-5-6-8-10;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h10H,3-9H2,1-2H3;(H,14,15,16)/q+1;/p-1
InChIKeyYHEWGYWZFJMUJH-UHFFFAOYSA-M
XLogP4.36
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 54.36
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 (2-cyclopentyl-2-oxoethyl)-diethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of (2-cyclopentyl-2-oxoethyl)-diethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 18547683) is (2-cyclopentyl-2-oxoethyl)-diethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for (2-cyclopentyl-2-oxoethyl)-diethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for (2-cyclopentyl-2-oxoethyl)-diethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CC[S+](CC)CC(=O)C1CCCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (2-cyclopentyl-2-oxoethyl)-diethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is YHEWGYWZFJMUJH-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H21OS.C4HF9O3S/c1-3-13(4-2)9-11(12)10-7-5-6-8-10;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h10H,3-9H2,1-2H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of (2-cyclopentyl-2-oxoethyl)-diethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
(2-cyclopentyl-2-oxoethyl)-diethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 500.45 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopentyl-2-oxoethyl)-diethylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 18547683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).