4-methylbenzenesulfonic acid;4,4,5,5,5-pentafluoropentyliminocarbamothioic S-acid

C13H15F5N2O4S2 — CID 87719199

IUPAC4-methylbenzenesulfonic acid;4,4,5,5,5-pentafluoropentyliminocarbamothioic S-acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(S)/N=N/CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C7H8O3S.C6H7F5N2OS/c1-6-2-4-7(5-3-6)11(8,9)10;7-5(8,6(9,10)11)2-1-3-12-13-4(14)15/h2-5H,1H3,(H,8,9,10);1-3H2,(H,14,15)/b;13-12+
InChIKeyHNDVADFFCOXWTF-SYMGYFLKSA-N
MW422.40 g/mol
LogP4.71
Rot. Bonds5

About 4-methylbenzenesulfonic acid;4,4,5,5,5-pentafluoropentyliminocarbamothioic S-acid

4-methylbenzenesulfonic acid;4,4,5,5,5-pentafluoropentyliminocarbamothioic S-acid (PubChem CID 87719199) has the molecular formula C13H15F5N2O4S2 and a molecular weight of 422.40 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;4,4,5,5,5-pentafluoropentyliminocarbamothioic S-acid.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;4,4,5,5,5-pentafluoropentyliminocarbamothioic S-acid
PubChem CID87719199
Molecular FormulaC13H15F5N2O4S2
Molecular Weight422.40 g/mol
Exact Mass422.04
IUPAC Name4-methylbenzenesulfonic acid;4,4,5,5,5-pentafluoropentyliminocarbamothioic S-acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C(S)/N=N/CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C7H8O3S.C6H7F5N2OS/c1-6-2-4-7(5-3-6)11(8,9)10;7-5(8,6(9,10)11)2-1-3-12-13-4(14)15/h2-5H,1H3,(H,8,9,10);1-3H2,(H,14,15)/b;13-12+
InChIKeyHNDVADFFCOXWTF-SYMGYFLKSA-N
XLogP4.71
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;4,4,5,5,5-pentafluoropentyliminocarbamothioic S-acid?
The IUPAC name of 4-methylbenzenesulfonic acid;4,4,5,5,5-pentafluoropentyliminocarbamothioic S-acid (CID 87719199) is 4-methylbenzenesulfonic acid;4,4,5,5,5-pentafluoropentyliminocarbamothioic S-acid.
What is the SMILES notation for 4-methylbenzenesulfonic acid;4,4,5,5,5-pentafluoropentyliminocarbamothioic S-acid?
The canonical SMILES for 4-methylbenzenesulfonic acid;4,4,5,5,5-pentafluoropentyliminocarbamothioic S-acid is Cc1ccc(S(=O)(=O)O)cc1.O=C(S)/N=N/CCCC(F)(F)C(F)(F)F.
What is the InChIKey of 4-methylbenzenesulfonic acid;4,4,5,5,5-pentafluoropentyliminocarbamothioic S-acid?
The InChIKey is HNDVADFFCOXWTF-SYMGYFLKSA-N. The full InChI is InChI=1S/C7H8O3S.C6H7F5N2OS/c1-6-2-4-7(5-3-6)11(8,9)10;7-5(8,6(9,10)11)2-1-3-12-13-4(14)15/h2-5H,1H3,(H,8,9,10);1-3H2,(H,14,15)/b;13-12+.
What are the key properties of 4-methylbenzenesulfonic acid;4,4,5,5,5-pentafluoropentyliminocarbamothioic S-acid?
4-methylbenzenesulfonic acid;4,4,5,5,5-pentafluoropentyliminocarbamothioic S-acid has a molecular weight of 422.40 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;4,4,5,5,5-pentafluoropentyliminocarbamothioic S-acid is sourced from PubChem (CID 87719199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).