(2-chloro-4-cyanophenyl) 4-acetylbenzenesulfonate

C15H10ClNO4S — CID 26531645

IUPAC(2-chloro-4-cyanophenyl) 4-acetylbenzenesulfonate
SMILESCC(=O)c1ccc(S(=O)(=O)Oc2ccc(C#N)cc2Cl)cc1
InChIInChI=1S/C15H10ClNO4S/c1-10(18)12-3-5-13(6-4-12)22(19,20)21-15-7-2-11(9-17)8-14(15)16/h2-8H,1H3
InChIKeyQBAVAEGPJOGQHQ-UHFFFAOYSA-N
MW335.77 g/mol
LogP3.18
Rot. Bonds4

About (2-chloro-4-cyanophenyl) 4-acetylbenzenesulfonate

(2-chloro-4-cyanophenyl) 4-acetylbenzenesulfonate (PubChem CID 26531645) has the molecular formula C15H10ClNO4S and a molecular weight of 335.77 g/mol. Its IUPAC name is (2-chloro-4-cyanophenyl) 4-acetylbenzenesulfonate.

Molecular Properties

Compound Name(2-chloro-4-cyanophenyl) 4-acetylbenzenesulfonate
PubChem CID26531645
Molecular FormulaC15H10ClNO4S
Molecular Weight335.77 g/mol
Exact Mass335.00
IUPAC Name(2-chloro-4-cyanophenyl) 4-acetylbenzenesulfonate
SMILESCC(=O)c1ccc(S(=O)(=O)Oc2ccc(C#N)cc2Cl)cc1
InChIInChI=1S/C15H10ClNO4S/c1-10(18)12-3-5-13(6-4-12)22(19,20)21-15-7-2-11(9-17)8-14(15)16/h2-8H,1H3
InChIKeyQBAVAEGPJOGQHQ-UHFFFAOYSA-N
XLogP3.18
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.77
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chloro-4-cyanophenyl) 4-acetylbenzenesulfonate?
The IUPAC name of (2-chloro-4-cyanophenyl) 4-acetylbenzenesulfonate (CID 26531645) is (2-chloro-4-cyanophenyl) 4-acetylbenzenesulfonate.
What is the SMILES notation for (2-chloro-4-cyanophenyl) 4-acetylbenzenesulfonate?
The canonical SMILES for (2-chloro-4-cyanophenyl) 4-acetylbenzenesulfonate is CC(=O)c1ccc(S(=O)(=O)Oc2ccc(C#N)cc2Cl)cc1.
What is the InChIKey of (2-chloro-4-cyanophenyl) 4-acetylbenzenesulfonate?
The InChIKey is QBAVAEGPJOGQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO4S/c1-10(18)12-3-5-13(6-4-12)22(19,20)21-15-7-2-11(9-17)8-14(15)16/h2-8H,1H3.
What are the key properties of (2-chloro-4-cyanophenyl) 4-acetylbenzenesulfonate?
(2-chloro-4-cyanophenyl) 4-acetylbenzenesulfonate has a molecular weight of 335.77 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyanophenyl) 4-acetylbenzenesulfonate is sourced from PubChem (CID 26531645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).