phenyl 2-(2-methylphenyl)sulfonyloxybenzoate

C20H16O5S — CID 3574315

IUPACphenyl 2-(2-methylphenyl)sulfonyloxybenzoate
SMILESCc1ccccc1S(=O)(=O)Oc1ccccc1C(=O)Oc1ccccc1
InChIInChI=1S/C20H16O5S/c1-15-9-5-8-14-19(15)26(22,23)25-18-13-7-6-12-17(18)20(21)24-16-10-3-2-4-11-16/h2-14H,1H3
InChIKeyITGQQGDYLDLVAU-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.98
Rot. Bonds5

About phenyl 2-(2-methylphenyl)sulfonyloxybenzoate

phenyl 2-(2-methylphenyl)sulfonyloxybenzoate (PubChem CID 3574315) has the molecular formula C20H16O5S and a molecular weight of 368.41 g/mol. Its IUPAC name is phenyl 2-(2-methylphenyl)sulfonyloxybenzoate.

Molecular Properties

Compound Namephenyl 2-(2-methylphenyl)sulfonyloxybenzoate
PubChem CID3574315
Molecular FormulaC20H16O5S
Molecular Weight368.41 g/mol
Exact Mass368.07
IUPAC Namephenyl 2-(2-methylphenyl)sulfonyloxybenzoate
SMILESCc1ccccc1S(=O)(=O)Oc1ccccc1C(=O)Oc1ccccc1
InChIInChI=1S/C20H16O5S/c1-15-9-5-8-14-19(15)26(22,23)25-18-13-7-6-12-17(18)20(21)24-16-10-3-2-4-11-16/h2-14H,1H3
InChIKeyITGQQGDYLDLVAU-UHFFFAOYSA-N
XLogP3.98
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Copper, tetrakis[mu-[2-(acetyloxy)benzoato-kappaO:kappaO']]di-
CID 92244
Methyl benzoylsalicylate
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Acetylsalicylic anhydride
CID 15110
Phenyl acetylsalicylate
CID 67256
Phenyl 2-[(phenylsulfonyl)oxy]benzoate
CID 1615034
Calcium aspirin
CID 6247
2-(methoxycarbonyl)phenyl 2-oxo-2H-chromene-3-carboxylate
CID 8031354
6h,12h,18h,24h-Tetrabenzo[b,f,j,n][1,5,9,13]tetraoxacyclohexadecine-6,12,18,24-tetrone
CID 273114
Benzyl 2-acetoxybenzoate
CID 334306
Magnesium acetylsalicylate
CID 8591
Sodium benzoyloxybenzene-4-sulfonate
CID 23675113
3-(4-Fluorophenoxy)propyl 2-methoxy-5-sulfamoylbenzoate
CID 2532868

Frequently Asked Questions

What is the IUPAC name of phenyl 2-(2-methylphenyl)sulfonyloxybenzoate?
The IUPAC name of phenyl 2-(2-methylphenyl)sulfonyloxybenzoate (CID 3574315) is phenyl 2-(2-methylphenyl)sulfonyloxybenzoate.
What is the SMILES notation for phenyl 2-(2-methylphenyl)sulfonyloxybenzoate?
The canonical SMILES for phenyl 2-(2-methylphenyl)sulfonyloxybenzoate is Cc1ccccc1S(=O)(=O)Oc1ccccc1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-(2-methylphenyl)sulfonyloxybenzoate?
The InChIKey is ITGQQGDYLDLVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O5S/c1-15-9-5-8-14-19(15)26(22,23)25-18-13-7-6-12-17(18)20(21)24-16-10-3-2-4-11-16/h2-14H,1H3.
What are the key properties of phenyl 2-(2-methylphenyl)sulfonyloxybenzoate?
phenyl 2-(2-methylphenyl)sulfonyloxybenzoate has a molecular weight of 368.41 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(2-methylphenyl)sulfonyloxybenzoate is sourced from PubChem (CID 3574315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).