[4-(propanoylamino)phenyl] 4-methylbenzenesulfonate

C16H17NO4S — CID 166436954

IUPAC[4-(propanoylamino)phenyl] 4-methylbenzenesulfonate
SMILESCCC(=O)Nc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C16H17NO4S/c1-3-16(18)17-13-6-8-14(9-7-13)21-22(19,20)15-10-4-12(2)5-11-15/h4-11H,3H2,1-2H3,(H,17,18)
InChIKeyCDHBPZTVHSGCNU-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.11
Rot. Bonds5

About [4-(propanoylamino)phenyl] 4-methylbenzenesulfonate

[4-(propanoylamino)phenyl] 4-methylbenzenesulfonate (PubChem CID 166436954) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is [4-(propanoylamino)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(propanoylamino)phenyl] 4-methylbenzenesulfonate
PubChem CID166436954
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name[4-(propanoylamino)phenyl] 4-methylbenzenesulfonate
SMILESCCC(=O)Nc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C16H17NO4S/c1-3-16(18)17-13-6-8-14(9-7-13)21-22(19,20)15-10-4-12(2)5-11-15/h4-11H,3H2,1-2H3,(H,17,18)
InChIKeyCDHBPZTVHSGCNU-UHFFFAOYSA-N
XLogP3.11
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(propanoylamino)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(propanoylamino)phenyl] 4-methylbenzenesulfonate (CID 166436954) is [4-(propanoylamino)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(propanoylamino)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(propanoylamino)phenyl] 4-methylbenzenesulfonate is CCC(=O)Nc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [4-(propanoylamino)phenyl] 4-methylbenzenesulfonate?
The InChIKey is CDHBPZTVHSGCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-3-16(18)17-13-6-8-14(9-7-13)21-22(19,20)15-10-4-12(2)5-11-15/h4-11H,3H2,1-2H3,(H,17,18).
What are the key properties of [4-(propanoylamino)phenyl] 4-methylbenzenesulfonate?
[4-(propanoylamino)phenyl] 4-methylbenzenesulfonate has a molecular weight of 319.38 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(propanoylamino)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 166436954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).