(2-cyclopentyl-2-oxoethyl)-di(propan-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C17H25F9O4S2 — CID 18547590

IUPAC(2-cyclopentyl-2-oxoethyl)-di(propan-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC(C)[S+](CC(=O)C1CCCC1)C(C)C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H25OS.C4HF9O3S/c1-10(2)15(11(3)4)9-13(14)12-7-5-6-8-12;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h10-12H,5-9H2,1-4H3;(H,14,15,16)/q+1;/p-1
InChIKeyGZZLWCUEGFBUKE-UHFFFAOYSA-M
MW528.50 g/mol
LogP5.14
Rot. Bonds8

About (2-cyclopentyl-2-oxoethyl)-di(propan-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

(2-cyclopentyl-2-oxoethyl)-di(propan-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 18547590) has the molecular formula C17H25F9O4S2 and a molecular weight of 528.50 g/mol. Its IUPAC name is (2-cyclopentyl-2-oxoethyl)-di(propan-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name(2-cyclopentyl-2-oxoethyl)-di(propan-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID18547590
Molecular FormulaC17H25F9O4S2
Molecular Weight528.50 g/mol
Exact Mass528.11
IUPAC Name(2-cyclopentyl-2-oxoethyl)-di(propan-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC(C)[S+](CC(=O)C1CCCC1)C(C)C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H25OS.C4HF9O3S/c1-10(2)15(11(3)4)9-13(14)12-7-5-6-8-12;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h10-12H,5-9H2,1-4H3;(H,14,15,16)/q+1;/p-1
InChIKeyGZZLWCUEGFBUKE-UHFFFAOYSA-M
XLogP5.14
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.50
LogP ≤ 55.14
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)-di(propan-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of (2-cyclopentyl-2-oxoethyl)-di(propan-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 18547590) is (2-cyclopentyl-2-oxoethyl)-di(propan-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for (2-cyclopentyl-2-oxoethyl)-di(propan-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for (2-cyclopentyl-2-oxoethyl)-di(propan-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CC(C)[S+](CC(=O)C1CCCC1)C(C)C.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)-di(propan-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is GZZLWCUEGFBUKE-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H25OS.C4HF9O3S/c1-10(2)15(11(3)4)9-13(14)12-7-5-6-8-12;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h10-12H,5-9H2,1-4H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of (2-cyclopentyl-2-oxoethyl)-di(propan-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
(2-cyclopentyl-2-oxoethyl)-di(propan-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 528.50 g/mol, XLogP of 5.14, 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)-di(propan-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 18547590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).