hexyl(dimethyl)sulfanium;trifluoromethanesulfonate

C9H19F3O3S2 — CID 160638069

IUPAChexyl(dimethyl)sulfanium;trifluoromethanesulfonate
SMILESCCCCCC[S+](C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H19S.CHF3O3S/c1-4-5-6-7-8-9(2)3;2-1(3,4)8(5,6)7/h4-8H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyRIUMWRWTCHFCNA-UHFFFAOYSA-M
MW296.38 g/mol
LogP2.50
Rot. Bonds5

About hexyl(dimethyl)sulfanium;trifluoromethanesulfonate

hexyl(dimethyl)sulfanium;trifluoromethanesulfonate (PubChem CID 160638069) has the molecular formula C9H19F3O3S2 and a molecular weight of 296.38 g/mol. Its IUPAC name is hexyl(dimethyl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namehexyl(dimethyl)sulfanium;trifluoromethanesulfonate
PubChem CID160638069
Molecular FormulaC9H19F3O3S2
Molecular Weight296.38 g/mol
Exact Mass296.07
IUPAC Namehexyl(dimethyl)sulfanium;trifluoromethanesulfonate
SMILESCCCCCC[S+](C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H19S.CHF3O3S/c1-4-5-6-7-8-9(2)3;2-1(3,4)8(5,6)7/h4-8H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyRIUMWRWTCHFCNA-UHFFFAOYSA-M
XLogP2.50
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexyl(dimethyl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of hexyl(dimethyl)sulfanium;trifluoromethanesulfonate (CID 160638069) is hexyl(dimethyl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for hexyl(dimethyl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for hexyl(dimethyl)sulfanium;trifluoromethanesulfonate is CCCCCC[S+](C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of hexyl(dimethyl)sulfanium;trifluoromethanesulfonate?
The InChIKey is RIUMWRWTCHFCNA-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H19S.CHF3O3S/c1-4-5-6-7-8-9(2)3;2-1(3,4)8(5,6)7/h4-8H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of hexyl(dimethyl)sulfanium;trifluoromethanesulfonate?
hexyl(dimethyl)sulfanium;trifluoromethanesulfonate has a molecular weight of 296.38 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl(dimethyl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 160638069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).