[4-acetyloxy-3-(3,4-dimethylphenyl)sulfonylphenyl] acetate

C18H18O6S — CID 1342988

IUPAC[4-acetyloxy-3-(3,4-dimethylphenyl)sulfonylphenyl] acetate
SMILESCC(=O)Oc1ccc(OC(C)=O)c(S(=O)(=O)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C18H18O6S/c1-11-5-7-16(9-12(11)2)25(21,22)18-10-15(23-13(3)19)6-8-17(18)24-14(4)20/h5-10H,1-4H3
InChIKeyYYPSFTHHDHSNDQ-UHFFFAOYSA-N
MW362.40 g/mol
LogP2.99
Rot. Bonds4

About [4-acetyloxy-3-(3,4-dimethylphenyl)sulfonylphenyl] acetate

[4-acetyloxy-3-(3,4-dimethylphenyl)sulfonylphenyl] acetate (PubChem CID 1342988) has the molecular formula C18H18O6S and a molecular weight of 362.40 g/mol. Its IUPAC name is [4-acetyloxy-3-(3,4-dimethylphenyl)sulfonylphenyl] acetate.

Molecular Properties

Compound Name[4-acetyloxy-3-(3,4-dimethylphenyl)sulfonylphenyl] acetate
PubChem CID1342988
Molecular FormulaC18H18O6S
Molecular Weight362.40 g/mol
Exact Mass362.08
IUPAC Name[4-acetyloxy-3-(3,4-dimethylphenyl)sulfonylphenyl] acetate
SMILESCC(=O)Oc1ccc(OC(C)=O)c(S(=O)(=O)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C18H18O6S/c1-11-5-7-16(9-12(11)2)25(21,22)18-10-15(23-13(3)19)6-8-17(18)24-14(4)20/h5-10H,1-4H3
InChIKeyYYPSFTHHDHSNDQ-UHFFFAOYSA-N
XLogP2.99
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-acetyloxy-3-(3,4-dimethylphenyl)sulfonylphenyl] acetate?
The IUPAC name of [4-acetyloxy-3-(3,4-dimethylphenyl)sulfonylphenyl] acetate (CID 1342988) is [4-acetyloxy-3-(3,4-dimethylphenyl)sulfonylphenyl] acetate.
What is the SMILES notation for [4-acetyloxy-3-(3,4-dimethylphenyl)sulfonylphenyl] acetate?
The canonical SMILES for [4-acetyloxy-3-(3,4-dimethylphenyl)sulfonylphenyl] acetate is CC(=O)Oc1ccc(OC(C)=O)c(S(=O)(=O)c2ccc(C)c(C)c2)c1.
What is the InChIKey of [4-acetyloxy-3-(3,4-dimethylphenyl)sulfonylphenyl] acetate?
The InChIKey is YYPSFTHHDHSNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6S/c1-11-5-7-16(9-12(11)2)25(21,22)18-10-15(23-13(3)19)6-8-17(18)24-14(4)20/h5-10H,1-4H3.
What are the key properties of [4-acetyloxy-3-(3,4-dimethylphenyl)sulfonylphenyl] acetate?
[4-acetyloxy-3-(3,4-dimethylphenyl)sulfonylphenyl] acetate has a molecular weight of 362.40 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-3-(3,4-dimethylphenyl)sulfonylphenyl] acetate is sourced from PubChem (CID 1342988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).