methyl 4-[(4-methylphenyl)sulfonylmethyl]benzoate

C16H16O4S — CID 958564

IUPACmethyl 4-[(4-methylphenyl)sulfonylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C16H16O4S/c1-12-3-9-15(10-4-12)21(18,19)11-13-5-7-14(8-6-13)16(17)20-2/h3-10H,11H2,1-2H3
InChIKeyIGDVZIOEOVDTOH-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.76
Rot. Bonds4

About methyl 4-[(4-methylphenyl)sulfonylmethyl]benzoate

methyl 4-[(4-methylphenyl)sulfonylmethyl]benzoate (PubChem CID 958564) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is methyl 4-[(4-methylphenyl)sulfonylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-methylphenyl)sulfonylmethyl]benzoate
PubChem CID958564
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Namemethyl 4-[(4-methylphenyl)sulfonylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C16H16O4S/c1-12-3-9-15(10-4-12)21(18,19)11-13-5-7-14(8-6-13)16(17)20-2/h3-10H,11H2,1-2H3
InChIKeyIGDVZIOEOVDTOH-UHFFFAOYSA-N
XLogP2.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methylphenyl)sulfonylmethyl]benzoate?
The IUPAC name of methyl 4-[(4-methylphenyl)sulfonylmethyl]benzoate (CID 958564) is methyl 4-[(4-methylphenyl)sulfonylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(4-methylphenyl)sulfonylmethyl]benzoate?
The canonical SMILES for methyl 4-[(4-methylphenyl)sulfonylmethyl]benzoate is COC(=O)c1ccc(CS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[(4-methylphenyl)sulfonylmethyl]benzoate?
The InChIKey is IGDVZIOEOVDTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S/c1-12-3-9-15(10-4-12)21(18,19)11-13-5-7-14(8-6-13)16(17)20-2/h3-10H,11H2,1-2H3.
What are the key properties of methyl 4-[(4-methylphenyl)sulfonylmethyl]benzoate?
methyl 4-[(4-methylphenyl)sulfonylmethyl]benzoate has a molecular weight of 304.37 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methylphenyl)sulfonylmethyl]benzoate is sourced from PubChem (CID 958564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).