benzyl 5-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]hexanoate

C22H28O5S — CID 10001277

IUPACbenzyl 5-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]hexanoate
SMILESCc1ccc(S(=O)(=O)OCC(CC(=O)OCc2ccccc2)CC(C)C)cc1
InChIInChI=1S/C22H28O5S/c1-17(2)13-20(14-22(23)26-15-19-7-5-4-6-8-19)16-27-28(24,25)21-11-9-18(3)10-12-21/h4-12,17,20H,13-16H2,1-3H3
InChIKeyXZSDMQJVXKHJQR-UHFFFAOYSA-N
MW404.53 g/mol
LogP4.50
Rot. Bonds10

About benzyl 5-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]hexanoate

benzyl 5-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]hexanoate (PubChem CID 10001277) has the molecular formula C22H28O5S and a molecular weight of 404.53 g/mol. Its IUPAC name is benzyl 5-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]hexanoate.

Molecular Properties

Compound Namebenzyl 5-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]hexanoate
PubChem CID10001277
Molecular FormulaC22H28O5S
Molecular Weight404.53 g/mol
Exact Mass404.17
IUPAC Namebenzyl 5-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]hexanoate
SMILESCc1ccc(S(=O)(=O)OCC(CC(=O)OCc2ccccc2)CC(C)C)cc1
InChIInChI=1S/C22H28O5S/c1-17(2)13-20(14-22(23)26-15-19-7-5-4-6-8-19)16-27-28(24,25)21-11-9-18(3)10-12-21/h4-12,17,20H,13-16H2,1-3H3
InChIKeyXZSDMQJVXKHJQR-UHFFFAOYSA-N
XLogP4.50
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 54.50
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

2-Propyl-pentanoic acid 4-sulfamoyl-benzyl ester
CID 10881548
Benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 891523
Benzoic acid, 4,4'-sulfonylbis-, 1,1'-dibutyl ester
CID 77592
4-(Isopropylsulfonyl)benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1300413
(2E)-(4-benzoyloxy)but-2-enyl-4-(aminosulfonyl)benzoate
CID 44405764
Hexanoic acid, 6-amino-, phenylmethyl ester, 4-methylbenzenesulfonate (1:1)
CID 13077333
[4-(Chlorosulfonyl)phenyl]methyl acetate
CID 55279343
4-(4-(Ethoxycarbonyl)styryl)benzenesulfonic acid
CID 5473680
(4-Methylsulfanylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 24325396
(2-Fluoro-3-phenylmethoxypropyl) 4-methylbenzenesulfonate
CID 15006307
2-(Benzyloxy)ethyl 4-methylbenzenesulfonate
CID 561375
3-(Benzyloxy)propyl 4-methylbenzene-1-sulfonate
CID 11151365

Frequently Asked Questions

What is the IUPAC name of benzyl 5-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]hexanoate?
The IUPAC name of benzyl 5-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]hexanoate (CID 10001277) is benzyl 5-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]hexanoate.
What is the SMILES notation for benzyl 5-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]hexanoate?
The canonical SMILES for benzyl 5-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]hexanoate is Cc1ccc(S(=O)(=O)OCC(CC(=O)OCc2ccccc2)CC(C)C)cc1.
What is the InChIKey of benzyl 5-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]hexanoate?
The InChIKey is XZSDMQJVXKHJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O5S/c1-17(2)13-20(14-22(23)26-15-19-7-5-4-6-8-19)16-27-28(24,25)21-11-9-18(3)10-12-21/h4-12,17,20H,13-16H2,1-3H3.
What are the key properties of benzyl 5-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]hexanoate?
benzyl 5-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]hexanoate has a molecular weight of 404.53 g/mol, XLogP of 4.50, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]hexanoate is sourced from PubChem (CID 10001277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).