4,4,5,5,5-pentafluoropentyliminocarbamoylsulfanyl 4-methylbenzenesulfonate

C13H13F5N2O4S2 — CID 143655208

IUPAC4,4,5,5,5-pentafluoropentyliminocarbamoylsulfanyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OSC(=O)/N=N/CCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C13H13F5N2O4S2/c1-9-3-5-10(6-4-9)26(22,23)24-25-11(21)20-19-8-2-7-12(14,15)13(16,17)18/h3-6H,2,7-8H2,1H3/b20-19+
InChIKeyULMMNQZMUYZPLJ-FMQUCBEESA-N
MW420.38 g/mol
LogP4.90
Rot. Bonds7

About 4,4,5,5,5-pentafluoropentyliminocarbamoylsulfanyl 4-methylbenzenesulfonate

4,4,5,5,5-pentafluoropentyliminocarbamoylsulfanyl 4-methylbenzenesulfonate (PubChem CID 143655208) has the molecular formula C13H13F5N2O4S2 and a molecular weight of 420.38 g/mol. Its IUPAC name is 4,4,5,5,5-pentafluoropentyliminocarbamoylsulfanyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name4,4,5,5,5-pentafluoropentyliminocarbamoylsulfanyl 4-methylbenzenesulfonate
PubChem CID143655208
Molecular FormulaC13H13F5N2O4S2
Molecular Weight420.38 g/mol
Exact Mass420.02
IUPAC Name4,4,5,5,5-pentafluoropentyliminocarbamoylsulfanyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OSC(=O)/N=N/CCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C13H13F5N2O4S2/c1-9-3-5-10(6-4-9)26(22,23)24-25-11(21)20-19-8-2-7-12(14,15)13(16,17)18/h3-6H,2,7-8H2,1H3/b20-19+
InChIKeyULMMNQZMUYZPLJ-FMQUCBEESA-N
XLogP4.90
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-fluoro-N-pentyl-4-(trifluoromethyl)benzenesulfonamide
CID 162405458
4-methylbenzenesulfonic acid;4,4,5,5,5-pentafluoropentyliminocarbamothioic S-acid
CID 87719199
4,4,5,5,5-Pentafluoropentyliminocarbamothioyl 4-methylbenzenesulfonate
CID 87719201
Sodium 4-(1-azido-3,4,4,6,6-pentafluoro-3-methylheptyl)benzenesulfonate
CID 153475477
N-fluoro-N-(4-methylpentyl)-4-(trifluoromethyl)benzenesulfonamide
CID 165177328
4-methylbenzenesulfonate;N-(4,4,5,5,5-pentafluoropentylimino)carbamothioate
CID 164188619
N-butyl-N-isocyanatosulfonyl-4-methylbenzenesulfonamide
CID 21569205
N-ethyl-N-isocyanatosulfonyl-4-methylbenzenesulfonamide
CID 88846799
N-isocyanatosulfonyl-4-methyl-N-propylbenzenesulfonamide
CID 88847324
1-Azido-2-fluoroethane;2-fluoroethyl 4-methylbenzenesulfonate
CID 160187712
2-azidoethyl 4-methylbenzenesulfonate;1-azido-2-(18F)fluoroethane
CID 160709513

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,5-pentafluoropentyliminocarbamoylsulfanyl 4-methylbenzenesulfonate?
The IUPAC name of 4,4,5,5,5-pentafluoropentyliminocarbamoylsulfanyl 4-methylbenzenesulfonate (CID 143655208) is 4,4,5,5,5-pentafluoropentyliminocarbamoylsulfanyl 4-methylbenzenesulfonate.
What is the SMILES notation for 4,4,5,5,5-pentafluoropentyliminocarbamoylsulfanyl 4-methylbenzenesulfonate?
The canonical SMILES for 4,4,5,5,5-pentafluoropentyliminocarbamoylsulfanyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OSC(=O)/N=N/CCCC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4,4,5,5,5-pentafluoropentyliminocarbamoylsulfanyl 4-methylbenzenesulfonate?
The InChIKey is ULMMNQZMUYZPLJ-FMQUCBEESA-N. The full InChI is InChI=1S/C13H13F5N2O4S2/c1-9-3-5-10(6-4-9)26(22,23)24-25-11(21)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-pentafluoropentyliminocarbamoylsulfanyl 4-methylbenzenesulfonate?
4,4,5,5,5-pentafluoropentyliminocarbamoylsulfanyl 4-methylbenzenesulfonate has a molecular weight of 420.38 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,5-pentafluoropentyliminocarbamoylsulfanyl 4-methylbenzenesulfonate is sourced from PubChem (CID 143655208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).