benzyl 4-(2,4,5-trimethylphenyl)sulfonyloxybenzoate

C23H22O5S — CID 139016034

IUPACbenzyl 4-(2,4,5-trimethylphenyl)sulfonyloxybenzoate
SMILESCc1cc(C)c(S(=O)(=O)Oc2ccc(C(=O)OCc3ccccc3)cc2)cc1C
InChIInChI=1S/C23H22O5S/c1-16-13-18(3)22(14-17(16)2)29(25,26)28-21-11-9-20(10-12-21)23(24)27-15-19-7-5-4-6-8-19/h4-14H,15H2,1-3H3
InChIKeyLIWGFRRBTWEKNT-UHFFFAOYSA-N
MW410.49 g/mol
LogP4.74
Rot. Bonds6

About benzyl 4-(2,4,5-trimethylphenyl)sulfonyloxybenzoate

benzyl 4-(2,4,5-trimethylphenyl)sulfonyloxybenzoate (PubChem CID 139016034) has the molecular formula C23H22O5S and a molecular weight of 410.49 g/mol. Its IUPAC name is benzyl 4-(2,4,5-trimethylphenyl)sulfonyloxybenzoate.

Molecular Properties

Compound Namebenzyl 4-(2,4,5-trimethylphenyl)sulfonyloxybenzoate
PubChem CID139016034
Molecular FormulaC23H22O5S
Molecular Weight410.49 g/mol
Exact Mass410.12
IUPAC Namebenzyl 4-(2,4,5-trimethylphenyl)sulfonyloxybenzoate
SMILESCc1cc(C)c(S(=O)(=O)Oc2ccc(C(=O)OCc3ccccc3)cc2)cc1C
InChIInChI=1S/C23H22O5S/c1-16-13-18(3)22(14-17(16)2)29(25,26)28-21-11-9-20(10-12-21)23(24)27-15-19-7-5-4-6-8-19/h4-14H,15H2,1-3H3
InChIKeyLIWGFRRBTWEKNT-UHFFFAOYSA-N
XLogP4.74
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.74
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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Related Compounds

benzyl 4-(5-methoxy-2,4-dimethylphenyl)sulfonyloxybenzoate
CID 171699249
benzyl 4-(5-ethyl-2-methoxyphenyl)sulfonyloxybenzoate
CID 166397408
benzyl 4-(4-bromophenyl)sulfonyloxybenzoate
CID 2296255
benzyl 4-acetyloxybenzoate
CID 734064
benzyl benzoate
CID 2345
benzyl 4-(2,2-dimethylpropoxy)benzoate
CID 22645379
benzyl 4-acetylbenzoate
CID 590101
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 4-trimethylsilyloxybenzoate
CID 528810
benzyl 4-propan-2-yloxybenzoate
CID 70079883
benzyl 3,5-dimethylbenzoate
CID 54359872
benzyl 4-(trifluoromethoxy)benzoate
CID 138483399

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2,4,5-trimethylphenyl)sulfonyloxybenzoate?
The IUPAC name of benzyl 4-(2,4,5-trimethylphenyl)sulfonyloxybenzoate (CID 139016034) is benzyl 4-(2,4,5-trimethylphenyl)sulfonyloxybenzoate.
What is the SMILES notation for benzyl 4-(2,4,5-trimethylphenyl)sulfonyloxybenzoate?
The canonical SMILES for benzyl 4-(2,4,5-trimethylphenyl)sulfonyloxybenzoate is Cc1cc(C)c(S(=O)(=O)Oc2ccc(C(=O)OCc3ccccc3)cc2)cc1C.
What is the InChIKey of benzyl 4-(2,4,5-trimethylphenyl)sulfonyloxybenzoate?
The InChIKey is LIWGFRRBTWEKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O5S/c1-16-13-18(3)22(14-17(16)2)29(25,26)28-21-11-9-20(10-12-21)23(24)27-15-19-7-5-4-6-8-19/h4-14H,15H2,1-3H3.
What are the key properties of benzyl 4-(2,4,5-trimethylphenyl)sulfonyloxybenzoate?
benzyl 4-(2,4,5-trimethylphenyl)sulfonyloxybenzoate has a molecular weight of 410.49 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2,4,5-trimethylphenyl)sulfonyloxybenzoate is sourced from PubChem (CID 139016034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).