4,4,5,5,5-pentafluoropentyliminocarbamothioyl 4-methylbenzenesulfonate

C13H13F5N2O3S2 — CID 87719201

IUPAC4,4,5,5,5-pentafluoropentyliminocarbamothioyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(=S)/N=N/CCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C13H13F5N2O3S2/c1-9-3-5-10(6-4-9)25(21,22)23-11(24)20-19-8-2-7-12(14,15)13(16,17)18/h3-6H,2,7-8H2,1H3/b20-19+
InChIKeyUOMUXCQXROXVLN-FMQUCBEESA-N
MW404.38 g/mol
LogP4.42
Rot. Bonds6

About 4,4,5,5,5-pentafluoropentyliminocarbamothioyl 4-methylbenzenesulfonate

4,4,5,5,5-pentafluoropentyliminocarbamothioyl 4-methylbenzenesulfonate (PubChem CID 87719201) has the molecular formula C13H13F5N2O3S2 and a molecular weight of 404.38 g/mol. Its IUPAC name is 4,4,5,5,5-pentafluoropentyliminocarbamothioyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name4,4,5,5,5-pentafluoropentyliminocarbamothioyl 4-methylbenzenesulfonate
PubChem CID87719201
Molecular FormulaC13H13F5N2O3S2
Molecular Weight404.38 g/mol
Exact Mass404.03
IUPAC Name4,4,5,5,5-pentafluoropentyliminocarbamothioyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(=S)/N=N/CCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C13H13F5N2O3S2/c1-9-3-5-10(6-4-9)25(21,22)23-11(24)20-19-8-2-7-12(14,15)13(16,17)18/h3-6H,2,7-8H2,1H3/b20-19+
InChIKeyUOMUXCQXROXVLN-FMQUCBEESA-N
XLogP4.42
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,5-pentafluoropentyliminocarbamothioyl 4-methylbenzenesulfonate?
The IUPAC name of 4,4,5,5,5-pentafluoropentyliminocarbamothioyl 4-methylbenzenesulfonate (CID 87719201) is 4,4,5,5,5-pentafluoropentyliminocarbamothioyl 4-methylbenzenesulfonate.
What is the SMILES notation for 4,4,5,5,5-pentafluoropentyliminocarbamothioyl 4-methylbenzenesulfonate?
The canonical SMILES for 4,4,5,5,5-pentafluoropentyliminocarbamothioyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(=S)/N=N/CCCC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4,4,5,5,5-pentafluoropentyliminocarbamothioyl 4-methylbenzenesulfonate?
The InChIKey is UOMUXCQXROXVLN-FMQUCBEESA-N. The full InChI is InChI=1S/C13H13F5N2O3S2/c1-9-3-5-10(6-4-9)25(21,22)23-11(24)20-19-8-2-7-12(14,15)13(16,17)18/h3-6H,2,7-8H2,1H3/b20-19+.
What are the key properties of 4,4,5,5,5-pentafluoropentyliminocarbamothioyl 4-methylbenzenesulfonate?
4,4,5,5,5-pentafluoropentyliminocarbamothioyl 4-methylbenzenesulfonate has a molecular weight of 404.38 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,5-pentafluoropentyliminocarbamothioyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87719201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).