[4-(4-methoxy-2-methylphenyl)sulfonyl-3-methylphenyl] acetate

C17H18O5S — CID 89408239

IUPAC[4-(4-methoxy-2-methylphenyl)sulfonyl-3-methylphenyl] acetate
SMILESCOc1ccc(S(=O)(=O)c2ccc(OC(C)=O)cc2C)c(C)c1
InChIInChI=1S/C17H18O5S/c1-11-9-14(21-4)5-7-16(11)23(19,20)17-8-6-15(10-12(17)2)22-13(3)18/h5-10H,1-4H3
InChIKeyRVOIUHSVFSMVIN-UHFFFAOYSA-N
MW334.39 g/mol
LogP3.07
Rot. Bonds4

About [4-(4-methoxy-2-methylphenyl)sulfonyl-3-methylphenyl] acetate

[4-(4-methoxy-2-methylphenyl)sulfonyl-3-methylphenyl] acetate (PubChem CID 89408239) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is [4-(4-methoxy-2-methylphenyl)sulfonyl-3-methylphenyl] acetate.

Molecular Properties

Compound Name[4-(4-methoxy-2-methylphenyl)sulfonyl-3-methylphenyl] acetate
PubChem CID89408239
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Name[4-(4-methoxy-2-methylphenyl)sulfonyl-3-methylphenyl] acetate
SMILESCOc1ccc(S(=O)(=O)c2ccc(OC(C)=O)cc2C)c(C)c1
InChIInChI=1S/C17H18O5S/c1-11-9-14(21-4)5-7-16(11)23(19,20)17-8-6-15(10-12(17)2)22-13(3)18/h5-10H,1-4H3
InChIKeyRVOIUHSVFSMVIN-UHFFFAOYSA-N
XLogP3.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-methoxy-2-methylphenyl)sulfonyl-3-methylphenyl] acetate?
The IUPAC name of [4-(4-methoxy-2-methylphenyl)sulfonyl-3-methylphenyl] acetate (CID 89408239) is [4-(4-methoxy-2-methylphenyl)sulfonyl-3-methylphenyl] acetate.
What is the SMILES notation for [4-(4-methoxy-2-methylphenyl)sulfonyl-3-methylphenyl] acetate?
The canonical SMILES for [4-(4-methoxy-2-methylphenyl)sulfonyl-3-methylphenyl] acetate is COc1ccc(S(=O)(=O)c2ccc(OC(C)=O)cc2C)c(C)c1.
What is the InChIKey of [4-(4-methoxy-2-methylphenyl)sulfonyl-3-methylphenyl] acetate?
The InChIKey is RVOIUHSVFSMVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5S/c1-11-9-14(21-4)5-7-16(11)23(19,20)17-8-6-15(10-12(17)2)22-13(3)18/h5-10H,1-4H3.
What are the key properties of [4-(4-methoxy-2-methylphenyl)sulfonyl-3-methylphenyl] acetate?
[4-(4-methoxy-2-methylphenyl)sulfonyl-3-methylphenyl] acetate has a molecular weight of 334.39 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxy-2-methylphenyl)sulfonyl-3-methylphenyl] acetate is sourced from PubChem (CID 89408239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).