methyl 2-(4-methylsulfonyloxy-5-phenylpentyl)benzoate

C20H24O5S — CID 86677163

IUPACmethyl 2-(4-methylsulfonyloxy-5-phenylpentyl)benzoate
SMILESCOC(=O)c1ccccc1CCCC(Cc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C20H24O5S/c1-24-20(21)19-14-7-6-11-17(19)12-8-13-18(25-26(2,22)23)15-16-9-4-3-5-10-16/h3-7,9-11,14,18H,8,12-13,15H2,1-2H3
InChIKeyNVQWEKLJTLLZTL-UHFFFAOYSA-N
MW376.47 g/mol
LogP3.38
Rot. Bonds9

About methyl 2-(4-methylsulfonyloxy-5-phenylpentyl)benzoate

methyl 2-(4-methylsulfonyloxy-5-phenylpentyl)benzoate (PubChem CID 86677163) has the molecular formula C20H24O5S and a molecular weight of 376.47 g/mol. Its IUPAC name is methyl 2-(4-methylsulfonyloxy-5-phenylpentyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(4-methylsulfonyloxy-5-phenylpentyl)benzoate
PubChem CID86677163
Molecular FormulaC20H24O5S
Molecular Weight376.47 g/mol
Exact Mass376.13
IUPAC Namemethyl 2-(4-methylsulfonyloxy-5-phenylpentyl)benzoate
SMILESCOC(=O)c1ccccc1CCCC(Cc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C20H24O5S/c1-24-20(21)19-14-7-6-11-17(19)12-8-13-18(25-26(2,22)23)15-16-9-4-3-5-10-16/h3-7,9-11,14,18H,8,12-13,15H2,1-2H3
InChIKeyNVQWEKLJTLLZTL-UHFFFAOYSA-N
XLogP3.38
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylsulfonyloxy-5-phenylpentyl)benzoate?
The IUPAC name of methyl 2-(4-methylsulfonyloxy-5-phenylpentyl)benzoate (CID 86677163) is methyl 2-(4-methylsulfonyloxy-5-phenylpentyl)benzoate.
What is the SMILES notation for methyl 2-(4-methylsulfonyloxy-5-phenylpentyl)benzoate?
The canonical SMILES for methyl 2-(4-methylsulfonyloxy-5-phenylpentyl)benzoate is COC(=O)c1ccccc1CCCC(Cc1ccccc1)OS(C)(=O)=O.
What is the InChIKey of methyl 2-(4-methylsulfonyloxy-5-phenylpentyl)benzoate?
The InChIKey is NVQWEKLJTLLZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5S/c1-24-20(21)19-14-7-6-11-17(19)12-8-13-18(25-26(2,22)23)15-16-9-4-3-5-10-16/h3-7,9-11,14,18H,8,12-13,15H2,1-2H3.
What are the key properties of methyl 2-(4-methylsulfonyloxy-5-phenylpentyl)benzoate?
methyl 2-(4-methylsulfonyloxy-5-phenylpentyl)benzoate has a molecular weight of 376.47 g/mol, XLogP of 3.38, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylsulfonyloxy-5-phenylpentyl)benzoate is sourced from PubChem (CID 86677163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).