benzyl 4-(5-ethyl-2-methoxyphenyl)sulfonyloxybenzoate

C23H22O6S — CID 166397408

IUPACbenzyl 4-(5-ethyl-2-methoxyphenyl)sulfonyloxybenzoate
SMILESCCc1ccc(OC)c(S(=O)(=O)Oc2ccc(C(=O)OCc3ccccc3)cc2)c1
InChIInChI=1S/C23H22O6S/c1-3-17-9-14-21(27-2)22(15-17)30(25,26)29-20-12-10-19(11-13-20)23(24)28-16-18-7-5-4-6-8-18/h4-15H,3,16H2,1-2H3
InChIKeyYCWKCYXPGVBKGG-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.38
Rot. Bonds8

About benzyl 4-(5-ethyl-2-methoxyphenyl)sulfonyloxybenzoate

benzyl 4-(5-ethyl-2-methoxyphenyl)sulfonyloxybenzoate (PubChem CID 166397408) has the molecular formula C23H22O6S and a molecular weight of 426.49 g/mol. Its IUPAC name is benzyl 4-(5-ethyl-2-methoxyphenyl)sulfonyloxybenzoate.

Molecular Properties

Compound Namebenzyl 4-(5-ethyl-2-methoxyphenyl)sulfonyloxybenzoate
PubChem CID166397408
Molecular FormulaC23H22O6S
Molecular Weight426.49 g/mol
Exact Mass426.11
IUPAC Namebenzyl 4-(5-ethyl-2-methoxyphenyl)sulfonyloxybenzoate
SMILESCCc1ccc(OC)c(S(=O)(=O)Oc2ccc(C(=O)OCc3ccccc3)cc2)c1
InChIInChI=1S/C23H22O6S/c1-3-17-9-14-21(27-2)22(15-17)30(25,26)29-20-12-10-19(11-13-20)23(24)28-16-18-7-5-4-6-8-18/h4-15H,3,16H2,1-2H3
InChIKeyYCWKCYXPGVBKGG-UHFFFAOYSA-N
XLogP4.38
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.38
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-(5-methoxy-2,4-dimethylphenyl)sulfonyloxybenzoate
CID 171699249
benzyl 4-(2,4,5-trimethylphenyl)sulfonyloxybenzoate
CID 139016034
benzyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722340
(3-fluoro-4-methoxyphenyl)methyl 4-phenylmethoxybenzoate
CID 7221984
(4-phenylmethoxyphenyl) 5-chloro-2-methoxybenzenesulfonate
CID 2282214
(4-ethylphenyl) 5-chloro-2-methoxybenzenesulfonate
CID 39845883
(4-ethylphenyl) 5-bromo-2-methoxybenzenesulfonate
CID 39845885
benzyl 4-(4-bromophenyl)sulfonyloxybenzoate
CID 2296255
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
(4-phenylphenyl)methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 16598631
benzyl 4-[4-(4-methoxyphenyl)butanoyl]benzoate
CID 166440320
(3,4,5-trimethoxyphenyl)methyl 4-(phenoxymethyl)benzoate
CID 9095553

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(5-ethyl-2-methoxyphenyl)sulfonyloxybenzoate?
The IUPAC name of benzyl 4-(5-ethyl-2-methoxyphenyl)sulfonyloxybenzoate (CID 166397408) is benzyl 4-(5-ethyl-2-methoxyphenyl)sulfonyloxybenzoate.
What is the SMILES notation for benzyl 4-(5-ethyl-2-methoxyphenyl)sulfonyloxybenzoate?
The canonical SMILES for benzyl 4-(5-ethyl-2-methoxyphenyl)sulfonyloxybenzoate is CCc1ccc(OC)c(S(=O)(=O)Oc2ccc(C(=O)OCc3ccccc3)cc2)c1.
What is the InChIKey of benzyl 4-(5-ethyl-2-methoxyphenyl)sulfonyloxybenzoate?
The InChIKey is YCWKCYXPGVBKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O6S/c1-3-17-9-14-21(27-2)22(15-17)30(25,26)29-20-12-10-19(11-13-20)23(24)28-16-18-7-5-4-6-8-18/h4-15H,3,16H2,1-2H3.
What are the key properties of benzyl 4-(5-ethyl-2-methoxyphenyl)sulfonyloxybenzoate?
benzyl 4-(5-ethyl-2-methoxyphenyl)sulfonyloxybenzoate has a molecular weight of 426.49 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(5-ethyl-2-methoxyphenyl)sulfonyloxybenzoate is sourced from PubChem (CID 166397408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).