(4-methylsulfonylphenyl) acetate

C9H10O4S — CID 12791429

IUPAC(4-methylsulfonylphenyl) acetate
SMILESCC(=O)Oc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C9H10O4S/c1-7(10)13-8-3-5-9(6-4-8)14(2,11)12/h3-6H,1-2H3
InChIKeyVEGHHCSTOWIVFF-UHFFFAOYSA-N
MW214.24 g/mol
LogP1.02
Rot. Bonds2

About (4-methylsulfonylphenyl) acetate

(4-methylsulfonylphenyl) acetate (PubChem CID 12791429) has the molecular formula C9H10O4S and a molecular weight of 214.24 g/mol. Its IUPAC name is (4-methylsulfonylphenyl) acetate.

Molecular Properties

Compound Name(4-methylsulfonylphenyl) acetate
PubChem CID12791429
Molecular FormulaC9H10O4S
Molecular Weight214.24 g/mol
Exact Mass214.03
IUPAC Name(4-methylsulfonylphenyl) acetate
SMILESCC(=O)Oc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C9H10O4S/c1-7(10)13-8-3-5-9(6-4-8)14(2,11)12/h3-6H,1-2H3
InChIKeyVEGHHCSTOWIVFF-UHFFFAOYSA-N
XLogP1.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonylphenyl) acetate?
The IUPAC name of (4-methylsulfonylphenyl) acetate (CID 12791429) is (4-methylsulfonylphenyl) acetate.
What is the SMILES notation for (4-methylsulfonylphenyl) acetate?
The canonical SMILES for (4-methylsulfonylphenyl) acetate is CC(=O)Oc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (4-methylsulfonylphenyl) acetate?
The InChIKey is VEGHHCSTOWIVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S/c1-7(10)13-8-3-5-9(6-4-8)14(2,11)12/h3-6H,1-2H3.
What are the key properties of (4-methylsulfonylphenyl) acetate?
(4-methylsulfonylphenyl) acetate has a molecular weight of 214.24 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylphenyl) acetate is sourced from PubChem (CID 12791429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).