[[1-(benzenesulfonyl)-1,1,5,5,5-pentafluoropentan-2-yl]amino]-tert-butyl-oxidosulfanium

C15H20F5NO3S2 — CID 174220146

IUPAC[[1-(benzenesulfonyl)-1,1,5,5,5-pentafluoropentan-2-yl]amino]-tert-butyl-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])NC(CCC(F)(F)F)C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H20F5NO3S2/c1-13(2,3)25(22)21-12(9-10-14(16,17)18)15(19,20)26(23,24)11-7-5-4-6-8-11/h4-8,12,21H,9-10H2,1-3H3
InChIKeyBEPVYCUTUYRJCP-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.82
Rot. Bonds7

About [[1-(benzenesulfonyl)-1,1,5,5,5-pentafluoropentan-2-yl]amino]-tert-butyl-oxidosulfanium

[[1-(benzenesulfonyl)-1,1,5,5,5-pentafluoropentan-2-yl]amino]-tert-butyl-oxidosulfanium (PubChem CID 174220146) has the molecular formula C15H20F5NO3S2 and a molecular weight of 421.45 g/mol. Its IUPAC name is [[1-(benzenesulfonyl)-1,1,5,5,5-pentafluoropentan-2-yl]amino]-tert-butyl-oxidosulfanium.

Molecular Properties

Compound Name[[1-(benzenesulfonyl)-1,1,5,5,5-pentafluoropentan-2-yl]amino]-tert-butyl-oxidosulfanium
PubChem CID174220146
Molecular FormulaC15H20F5NO3S2
Molecular Weight421.45 g/mol
Exact Mass421.08
IUPAC Name[[1-(benzenesulfonyl)-1,1,5,5,5-pentafluoropentan-2-yl]amino]-tert-butyl-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])NC(CCC(F)(F)F)C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H20F5NO3S2/c1-13(2,3)25(22)21-12(9-10-14(16,17)18)15(19,20)26(23,24)11-7-5-4-6-8-11/h4-8,12,21H,9-10H2,1-3H3
InChIKeyBEPVYCUTUYRJCP-UHFFFAOYSA-N
XLogP3.82
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[1-(benzenesulfonyl)-1,1,5,5,5-pentafluoropentan-2-yl]amino]-tert-butyl-oxidosulfanium?
The IUPAC name of [[1-(benzenesulfonyl)-1,1,5,5,5-pentafluoropentan-2-yl]amino]-tert-butyl-oxidosulfanium (CID 174220146) is [[1-(benzenesulfonyl)-1,1,5,5,5-pentafluoropentan-2-yl]amino]-tert-butyl-oxidosulfanium.
What is the SMILES notation for [[1-(benzenesulfonyl)-1,1,5,5,5-pentafluoropentan-2-yl]amino]-tert-butyl-oxidosulfanium?
The canonical SMILES for [[1-(benzenesulfonyl)-1,1,5,5,5-pentafluoropentan-2-yl]amino]-tert-butyl-oxidosulfanium is CC(C)(C)[S+]([O-])NC(CCC(F)(F)F)C(F)(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of [[1-(benzenesulfonyl)-1,1,5,5,5-pentafluoropentan-2-yl]amino]-tert-butyl-oxidosulfanium?
The InChIKey is BEPVYCUTUYRJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F5NO3S2/c1-13(2,3)25(22)21-12(9-10-14(16,17)18)15(19,20)26(23,24)11-7-5-4-6-8-11/h4-8,12,21H,9-10H2,1-3H3.
What are the key properties of [[1-(benzenesulfonyl)-1,1,5,5,5-pentafluoropentan-2-yl]amino]-tert-butyl-oxidosulfanium?
[[1-(benzenesulfonyl)-1,1,5,5,5-pentafluoropentan-2-yl]amino]-tert-butyl-oxidosulfanium has a molecular weight of 421.45 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(benzenesulfonyl)-1,1,5,5,5-pentafluoropentan-2-yl]amino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 174220146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).