1,1,2,2,3,3-hexafluoro-N-tridecyl-3-(trioxidanylsulfanyl)propane-1-sulfonamide

C16H29F6NO5S2 — CID 58833889

IUPAC1,1,2,2,3,3-hexafluoro-N-tridecyl-3-(trioxidanylsulfanyl)propane-1-sulfonamide
SMILESCCCCCCCCCCCCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)SOOO
InChIInChI=1S/C16H29F6NO5S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-30(25,26)16(21,22)14(17,18)15(19,20)29-28-27-24/h23-24H,2-13H2,1H3
InChIKeyKQKVKLHFVZVAJM-UHFFFAOYSA-N
MW493.53 g/mol
LogP6.11
Rot. Bonds19

About 1,1,2,2,3,3-hexafluoro-N-tridecyl-3-(trioxidanylsulfanyl)propane-1-sulfonamide

1,1,2,2,3,3-hexafluoro-N-tridecyl-3-(trioxidanylsulfanyl)propane-1-sulfonamide (PubChem CID 58833889) has the molecular formula C16H29F6NO5S2 and a molecular weight of 493.53 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-N-tridecyl-3-(trioxidanylsulfanyl)propane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-N-tridecyl-3-(trioxidanylsulfanyl)propane-1-sulfonamide
PubChem CID58833889
Molecular FormulaC16H29F6NO5S2
Molecular Weight493.53 g/mol
Exact Mass493.14
IUPAC Name1,1,2,2,3,3-hexafluoro-N-tridecyl-3-(trioxidanylsulfanyl)propane-1-sulfonamide
SMILESCCCCCCCCCCCCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)SOOO
InChIInChI=1S/C16H29F6NO5S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-30(25,26)16(21,22)14(17,18)15(19,20)29-28-27-24/h23-24H,2-13H2,1H3
InChIKeyKQKVKLHFVZVAJM-UHFFFAOYSA-N
XLogP6.11
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-N-tridecyl-3-(trioxidanylsulfanyl)propane-1-sulfonamide?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-N-tridecyl-3-(trioxidanylsulfanyl)propane-1-sulfonamide (CID 58833889) is 1,1,2,2,3,3-hexafluoro-N-tridecyl-3-(trioxidanylsulfanyl)propane-1-sulfonamide.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-N-tridecyl-3-(trioxidanylsulfanyl)propane-1-sulfonamide?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-N-tridecyl-3-(trioxidanylsulfanyl)propane-1-sulfonamide is CCCCCCCCCCCCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)SOOO.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-N-tridecyl-3-(trioxidanylsulfanyl)propane-1-sulfonamide?
The InChIKey is KQKVKLHFVZVAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F6NO5S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-30(25,26)16(21,22)14(17,18)15(19,20)29-28-27-24/h23-24H,2-13H2,1H3.
What are the key properties of 1,1,2,2,3,3-hexafluoro-N-tridecyl-3-(trioxidanylsulfanyl)propane-1-sulfonamide?
1,1,2,2,3,3-hexafluoro-N-tridecyl-3-(trioxidanylsulfanyl)propane-1-sulfonamide has a molecular weight of 493.53 g/mol, XLogP of 6.11, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-N-tridecyl-3-(trioxidanylsulfanyl)propane-1-sulfonamide is sourced from PubChem (CID 58833889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).