(2-acetamidophenyl) 4-ethylbenzenesulfonate

C16H17NO4S — CID 17422953

IUPAC(2-acetamidophenyl) 4-ethylbenzenesulfonate
SMILESCCc1ccc(S(=O)(=O)Oc2ccccc2NC(C)=O)cc1
InChIInChI=1S/C16H17NO4S/c1-3-13-8-10-14(11-9-13)22(19,20)21-16-7-5-4-6-15(16)17-12(2)18/h4-11H,3H2,1-2H3,(H,17,18)
InChIKeyWPCZLMPAXUDRPV-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.98
Rot. Bonds5

About (2-acetamidophenyl) 4-ethylbenzenesulfonate

(2-acetamidophenyl) 4-ethylbenzenesulfonate (PubChem CID 17422953) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is (2-acetamidophenyl) 4-ethylbenzenesulfonate.

Molecular Properties

Compound Name(2-acetamidophenyl) 4-ethylbenzenesulfonate
PubChem CID17422953
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name(2-acetamidophenyl) 4-ethylbenzenesulfonate
SMILESCCc1ccc(S(=O)(=O)Oc2ccccc2NC(C)=O)cc1
InChIInChI=1S/C16H17NO4S/c1-3-13-8-10-14(11-9-13)22(19,20)21-16-7-5-4-6-15(16)17-12(2)18/h4-11H,3H2,1-2H3,(H,17,18)
InChIKeyWPCZLMPAXUDRPV-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
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 (2-acetamidophenyl) 4-ethylbenzenesulfonate?
The IUPAC name of (2-acetamidophenyl) 4-ethylbenzenesulfonate (CID 17422953) is (2-acetamidophenyl) 4-ethylbenzenesulfonate.
What is the SMILES notation for (2-acetamidophenyl) 4-ethylbenzenesulfonate?
The canonical SMILES for (2-acetamidophenyl) 4-ethylbenzenesulfonate is CCc1ccc(S(=O)(=O)Oc2ccccc2NC(C)=O)cc1.
What is the InChIKey of (2-acetamidophenyl) 4-ethylbenzenesulfonate?
The InChIKey is WPCZLMPAXUDRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-3-13-8-10-14(11-9-13)22(19,20)21-16-7-5-4-6-15(16)17-12(2)18/h4-11H,3H2,1-2H3,(H,17,18).
What are the key properties of (2-acetamidophenyl) 4-ethylbenzenesulfonate?
(2-acetamidophenyl) 4-ethylbenzenesulfonate has a molecular weight of 319.38 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamidophenyl) 4-ethylbenzenesulfonate is sourced from PubChem (CID 17422953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).