[diheptyl(hexyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C24H43F9O3S2 — CID 141102433

IUPAC[diheptyl(hexyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCCCCS(CCCCCC)(CCCCCCC)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H43F9O3S2/c1-4-7-10-13-16-19-37(18-15-12-9-6-3,20-17-14-11-8-5-2)36-38(34,35)24(32,33)22(27,28)21(25,26)23(29,30)31/h4-20H2,1-3H3
InChIKeyJLAZUXNQRKYARP-UHFFFAOYSA-N
MW614.72 g/mol
LogP10.00
Rot. Bonds22

About [diheptyl(hexyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[diheptyl(hexyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 141102433) has the molecular formula C24H43F9O3S2 and a molecular weight of 614.72 g/mol. Its IUPAC name is [diheptyl(hexyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[diheptyl(hexyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID141102433
Molecular FormulaC24H43F9O3S2
Molecular Weight614.72 g/mol
Exact Mass614.25
IUPAC Name[diheptyl(hexyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCCCCS(CCCCCC)(CCCCCCC)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H43F9O3S2/c1-4-7-10-13-16-19-37(18-15-12-9-6-3,20-17-14-11-8-5-2)36-38(34,35)24(32,33)22(27,28)21(25,26)23(29,30)31/h4-20H2,1-3H3
InChIKeyJLAZUXNQRKYARP-UHFFFAOYSA-N
XLogP10.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.72
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [diheptyl(hexyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [diheptyl(hexyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 141102433) is [diheptyl(hexyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [diheptyl(hexyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [diheptyl(hexyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCCCCCCS(CCCCCC)(CCCCCCC)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [diheptyl(hexyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is JLAZUXNQRKYARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43F9O3S2/c1-4-7-10-13-16-19-37(18-15-12-9-6-3,20-17-14-11-8-5-2)36-38(34,35)24(32,33)22(27,28)21(25,26)23(29,30)31/h4-20H2,1-3H3.
What are the key properties of [diheptyl(hexyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[diheptyl(hexyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 614.72 g/mol, XLogP of 10.00, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [diheptyl(hexyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 141102433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).