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

C22H20O4S — CID 1310026

IUPACbenzyl 4-[(4-methylphenyl)sulfonylmethyl]benzoate
SMILESCc1ccc(S(=O)(=O)Cc2ccc(C(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C22H20O4S/c1-17-7-13-21(14-8-17)27(24,25)16-19-9-11-20(12-10-19)22(23)26-15-18-5-3-2-4-6-18/h2-14H,15-16H2,1H3
InChIKeyFRMLMAJAMBWQJK-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.33
Rot. Bonds6

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

benzyl 4-[(4-methylphenyl)sulfonylmethyl]benzoate (PubChem CID 1310026) has the molecular formula C22H20O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is benzyl 4-[(4-methylphenyl)sulfonylmethyl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[(4-methylphenyl)sulfonylmethyl]benzoate
PubChem CID1310026
Molecular FormulaC22H20O4S
Molecular Weight380.47 g/mol
Exact Mass380.11
IUPAC Namebenzyl 4-[(4-methylphenyl)sulfonylmethyl]benzoate
SMILESCc1ccc(S(=O)(=O)Cc2ccc(C(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C22H20O4S/c1-17-7-13-21(14-8-17)27(24,25)16-19-9-11-20(12-10-19)22(23)26-15-18-5-3-2-4-6-18/h2-14H,15-16H2,1H3
InChIKeyFRMLMAJAMBWQJK-UHFFFAOYSA-N
XLogP4.33
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(4-methylphenyl)sulfonylmethyl]benzoate?
The IUPAC name of benzyl 4-[(4-methylphenyl)sulfonylmethyl]benzoate (CID 1310026) is benzyl 4-[(4-methylphenyl)sulfonylmethyl]benzoate.
What is the SMILES notation for benzyl 4-[(4-methylphenyl)sulfonylmethyl]benzoate?
The canonical SMILES for benzyl 4-[(4-methylphenyl)sulfonylmethyl]benzoate is Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)OCc3ccccc3)cc2)cc1.
What is the InChIKey of benzyl 4-[(4-methylphenyl)sulfonylmethyl]benzoate?
The InChIKey is FRMLMAJAMBWQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O4S/c1-17-7-13-21(14-8-17)27(24,25)16-19-9-11-20(12-10-19)22(23)26-15-18-5-3-2-4-6-18/h2-14H,15-16H2,1H3.
What are the key properties of benzyl 4-[(4-methylphenyl)sulfonylmethyl]benzoate?
benzyl 4-[(4-methylphenyl)sulfonylmethyl]benzoate has a molecular weight of 380.47 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(4-methylphenyl)sulfonylmethyl]benzoate is sourced from PubChem (CID 1310026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).