benzyl 4-(5-methoxy-2,4-dimethylphenyl)sulfonyloxybenzoate

C23H22O6S — CID 171699249

IUPACbenzyl 4-(5-methoxy-2,4-dimethylphenyl)sulfonyloxybenzoate
SMILESCOc1cc(S(=O)(=O)Oc2ccc(C(=O)OCc3ccccc3)cc2)c(C)cc1C
InChIInChI=1S/C23H22O6S/c1-16-13-17(2)22(14-21(16)27-3)30(25,26)29-20-11-9-19(10-12-20)23(24)28-15-18-7-5-4-6-8-18/h4-14H,15H2,1-3H3
InChIKeyDDDMTRDWEUKFCH-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.44
Rot. Bonds7

About benzyl 4-(5-methoxy-2,4-dimethylphenyl)sulfonyloxybenzoate

benzyl 4-(5-methoxy-2,4-dimethylphenyl)sulfonyloxybenzoate (PubChem CID 171699249) has the molecular formula C23H22O6S and a molecular weight of 426.49 g/mol. Its IUPAC name is benzyl 4-(5-methoxy-2,4-dimethylphenyl)sulfonyloxybenzoate.

Molecular Properties

Compound Namebenzyl 4-(5-methoxy-2,4-dimethylphenyl)sulfonyloxybenzoate
PubChem CID171699249
Molecular FormulaC23H22O6S
Molecular Weight426.49 g/mol
Exact Mass426.11
IUPAC Namebenzyl 4-(5-methoxy-2,4-dimethylphenyl)sulfonyloxybenzoate
SMILESCOc1cc(S(=O)(=O)Oc2ccc(C(=O)OCc3ccccc3)cc2)c(C)cc1C
InChIInChI=1S/C23H22O6S/c1-16-13-17(2)22(14-21(16)27-3)30(25,26)29-20-11-9-19(10-12-20)23(24)28-15-18-7-5-4-6-8-18/h4-14H,15H2,1-3H3
InChIKeyDDDMTRDWEUKFCH-UHFFFAOYSA-N
XLogP4.44
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-(2,4,5-trimethylphenyl)sulfonyloxybenzoate
CID 139016034
benzyl 4-(5-ethyl-2-methoxyphenyl)sulfonyloxybenzoate
CID 166397408
benzyl 4-(4-bromophenyl)sulfonyloxybenzoate
CID 2296255
benzyl 3-methyl-4-phenylmethoxybenzoate
CID 123221197
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722340
(3-fluoro-4-methoxyphenyl)methyl 4-phenylmethoxybenzoate
CID 7221984
ethyl 4-[(5-methoxy-2,4-dimethylphenyl)sulfonylamino]benzoate
CID 2236611
benzyl 4-acetyloxybenzoate
CID 734064
benzyl benzoate
CID 2345
benzyl 4-methoxy-3-(2-methoxy-2-oxoethoxy)benzoate
CID 52644904
(2-bromophenyl) 5-methoxy-2,4-dimethylbenzenesulfonate
CID 7574262

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(5-methoxy-2,4-dimethylphenyl)sulfonyloxybenzoate?
The IUPAC name of benzyl 4-(5-methoxy-2,4-dimethylphenyl)sulfonyloxybenzoate (CID 171699249) is benzyl 4-(5-methoxy-2,4-dimethylphenyl)sulfonyloxybenzoate.
What is the SMILES notation for benzyl 4-(5-methoxy-2,4-dimethylphenyl)sulfonyloxybenzoate?
The canonical SMILES for benzyl 4-(5-methoxy-2,4-dimethylphenyl)sulfonyloxybenzoate is COc1cc(S(=O)(=O)Oc2ccc(C(=O)OCc3ccccc3)cc2)c(C)cc1C.
What is the InChIKey of benzyl 4-(5-methoxy-2,4-dimethylphenyl)sulfonyloxybenzoate?
The InChIKey is DDDMTRDWEUKFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O6S/c1-16-13-17(2)22(14-21(16)27-3)30(25,26)29-20-11-9-19(10-12-20)23(24)28-15-18-7-5-4-6-8-18/h4-14H,15H2,1-3H3.
What are the key properties of benzyl 4-(5-methoxy-2,4-dimethylphenyl)sulfonyloxybenzoate?
benzyl 4-(5-methoxy-2,4-dimethylphenyl)sulfonyloxybenzoate has a molecular weight of 426.49 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(5-methoxy-2,4-dimethylphenyl)sulfonyloxybenzoate is sourced from PubChem (CID 171699249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).