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

C18H27F9O4S2 — CID 18548001

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

(2-cyclohexyl-2-oxoethyl)-di(propan-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 18548001) has the molecular formula C18H27F9O4S2 and a molecular weight of 542.53 g/mol. Its IUPAC name is (2-cyclohexyl-2-oxoethyl)-di(propan-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

• Compound Name: (2-cyclohexyl-2-oxoethyl)-di(propan-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• PubChem CID: 18548001
• Molecular Formula: C18H27F9O4S2
• Molecular Weight: 542.53 g/mol
• Exact Mass: 542.12
• IUPAC Name: (2-cyclohexyl-2-oxoethyl)-di(propan-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• SMILES: CC(C)[S+](CC(=O)C1CCCCC1)C(C)C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C14H27OS.C4HF9O3S/c1-11(2)16(12(3)4)10-14(15)13-8-6-5-7-9-13;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h11-13H,5-10H2,1-4H3;(H,14,15,16)/q+1;/p-1
• InChIKey: JMTVXQKYQORJMC-UHFFFAOYSA-M
• XLogP: 5.53
• TPSA: 74.27 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.53
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of (2-cyclohexyl-2-oxoethyl)-di(propan-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The IUPAC name of (2-cyclohexyl-2-oxoethyl)-di(propan-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 18548001) is (2-cyclohexyl-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-cyclohexyl-2-oxoethyl)-di(propan-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The canonical SMILES for (2-cyclohexyl-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)C1CCCCC1)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-cyclohexyl-2-oxoethyl)-di(propan-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The InChIKey is JMTVXQKYQORJMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H27OS.C4HF9O3S/c1-11(2)16(12(3)4)10-14(15)13-8-6-5-7-9-13;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h11-13H,5-10H2,1-4H3;(H,14,15,16)/q+1;/p-1.

What are the key properties of (2-cyclohexyl-2-oxoethyl)-di(propan-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

(2-cyclohexyl-2-oxoethyl)-di(propan-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 542.53 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2-cyclohexyl-2-oxoethyl)-di(propan-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 18548001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).