4-methylbenzenesulfonic acid;4,4,5,5,5-pentafluoropentylthiourea

C13H17F5N2O3S2 — CID 87719816

IUPAC4-methylbenzenesulfonic acid;4,4,5,5,5-pentafluoropentylthiourea
SMILESCc1ccc(S(=O)(=O)O)cc1.NC(=S)NCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C7H8O3S.C6H9F5N2S/c1-6-2-4-7(5-3-6)11(8,9)10;7-5(8,6(9,10)11)2-1-3-13-4(12)14/h2-5H,1H3,(H,8,9,10);1-3H2,(H3,12,13,14)
InChIKeyOWMRTNZQAGGTRJ-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.04
Rot. Bonds5

About 4-methylbenzenesulfonic acid;4,4,5,5,5-pentafluoropentylthiourea

4-methylbenzenesulfonic acid;4,4,5,5,5-pentafluoropentylthiourea (PubChem CID 87719816) has the molecular formula C13H17F5N2O3S2 and a molecular weight of 408.41 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;4,4,5,5,5-pentafluoropentylthiourea.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;4,4,5,5,5-pentafluoropentylthiourea
PubChem CID87719816
Molecular FormulaC13H17F5N2O3S2
Molecular Weight408.41 g/mol
Exact Mass408.06
IUPAC Name4-methylbenzenesulfonic acid;4,4,5,5,5-pentafluoropentylthiourea
SMILESCc1ccc(S(=O)(=O)O)cc1.NC(=S)NCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C7H8O3S.C6H9F5N2S/c1-6-2-4-7(5-3-6)11(8,9)10;7-5(8,6(9,10)11)2-1-3-13-4(12)14/h2-5H,1H3,(H,8,9,10);1-3H2,(H3,12,13,14)
InChIKeyOWMRTNZQAGGTRJ-UHFFFAOYSA-N
XLogP3.04
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;4,4,5,5,5-pentafluoropentylthiourea?
The IUPAC name of 4-methylbenzenesulfonic acid;4,4,5,5,5-pentafluoropentylthiourea (CID 87719816) is 4-methylbenzenesulfonic acid;4,4,5,5,5-pentafluoropentylthiourea.
What is the SMILES notation for 4-methylbenzenesulfonic acid;4,4,5,5,5-pentafluoropentylthiourea?
The canonical SMILES for 4-methylbenzenesulfonic acid;4,4,5,5,5-pentafluoropentylthiourea is Cc1ccc(S(=O)(=O)O)cc1.NC(=S)NCCCC(F)(F)C(F)(F)F.
What is the InChIKey of 4-methylbenzenesulfonic acid;4,4,5,5,5-pentafluoropentylthiourea?
The InChIKey is OWMRTNZQAGGTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C6H9F5N2S/c1-6-2-4-7(5-3-6)11(8,9)10;7-5(8,6(9,10)11)2-1-3-13-4(12)14/h2-5H,1H3,(H,8,9,10);1-3H2,(H3,12,13,14).
What are the key properties of 4-methylbenzenesulfonic acid;4,4,5,5,5-pentafluoropentylthiourea?
4-methylbenzenesulfonic acid;4,4,5,5,5-pentafluoropentylthiourea has a molecular weight of 408.41 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;4,4,5,5,5-pentafluoropentylthiourea is sourced from PubChem (CID 87719816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).