benzyl 3-formyloxy-3-methyl-2-(4-methylphenyl)sulfonylbutanoate

C20H22O6S — CID 173344953

IUPACbenzyl 3-formyloxy-3-methyl-2-(4-methylphenyl)sulfonylbutanoate
SMILESCc1ccc(S(=O)(=O)C(C(=O)OCc2ccccc2)C(C)(C)OC=O)cc1
InChIInChI=1S/C20H22O6S/c1-15-9-11-17(12-10-15)27(23,24)18(20(2,3)26-14-21)19(22)25-13-16-7-5-4-6-8-16/h4-12,14,18H,13H2,1-3H3
InChIKeyTWBYXSIMWFCOCJ-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.83
Rot. Bonds8

About benzyl 3-formyloxy-3-methyl-2-(4-methylphenyl)sulfonylbutanoate

benzyl 3-formyloxy-3-methyl-2-(4-methylphenyl)sulfonylbutanoate (PubChem CID 173344953) has the molecular formula C20H22O6S and a molecular weight of 390.46 g/mol. Its IUPAC name is benzyl 3-formyloxy-3-methyl-2-(4-methylphenyl)sulfonylbutanoate.

Molecular Properties

Compound Namebenzyl 3-formyloxy-3-methyl-2-(4-methylphenyl)sulfonylbutanoate
PubChem CID173344953
Molecular FormulaC20H22O6S
Molecular Weight390.46 g/mol
Exact Mass390.11
IUPAC Namebenzyl 3-formyloxy-3-methyl-2-(4-methylphenyl)sulfonylbutanoate
SMILESCc1ccc(S(=O)(=O)C(C(=O)OCc2ccccc2)C(C)(C)OC=O)cc1
InChIInChI=1S/C20H22O6S/c1-15-9-11-17(12-10-15)27(23,24)18(20(2,3)26-14-21)19(22)25-13-16-7-5-4-6-8-16/h4-12,14,18H,13H2,1-3H3
InChIKeyTWBYXSIMWFCOCJ-UHFFFAOYSA-N
XLogP2.83
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(1S)-1-(4-methylphenyl)sulfonylethyl]carbamate
CID 1472747
benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 22215096
benzyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate
CID 14949494
benzyl N-[1-(4-methylphenyl)sulfonyl-2-phenylethyl]carbamate
CID 14949493
benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate
CID 137363706
benzyl 1-aminocyclobutane-1-carboxylate;4-methylbenzenesulfonate
CID 22120947
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
benzyl N-[(4-methylphenyl)sulfonyl-thiophen-2-ylmethyl]carbamate
CID 25107614
4-methylbenzenesulfonate;[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]azanium
CID 11003739
dibenzyl 5-aminobenzene-1,3-dicarboxylate;4-methylbenzenesulfonic acid
CID 131720818
benzyl (2S)-2-(N-(4-methylphenyl)sulfonylanilino)propanoate
CID 142742404
benzyl N-[1-(4-methylphenyl)sulfonylpentyl]carbamate
CID 14949492

Frequently Asked Questions

What is the IUPAC name of benzyl 3-formyloxy-3-methyl-2-(4-methylphenyl)sulfonylbutanoate?
The IUPAC name of benzyl 3-formyloxy-3-methyl-2-(4-methylphenyl)sulfonylbutanoate (CID 173344953) is benzyl 3-formyloxy-3-methyl-2-(4-methylphenyl)sulfonylbutanoate.
What is the SMILES notation for benzyl 3-formyloxy-3-methyl-2-(4-methylphenyl)sulfonylbutanoate?
The canonical SMILES for benzyl 3-formyloxy-3-methyl-2-(4-methylphenyl)sulfonylbutanoate is Cc1ccc(S(=O)(=O)C(C(=O)OCc2ccccc2)C(C)(C)OC=O)cc1.
What is the InChIKey of benzyl 3-formyloxy-3-methyl-2-(4-methylphenyl)sulfonylbutanoate?
The InChIKey is TWBYXSIMWFCOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O6S/c1-15-9-11-17(12-10-15)27(23,24)18(20(2,3)26-14-21)19(22)25-13-16-7-5-4-6-8-16/h4-12,14,18H,13H2,1-3H3.
What are the key properties of benzyl 3-formyloxy-3-methyl-2-(4-methylphenyl)sulfonylbutanoate?
benzyl 3-formyloxy-3-methyl-2-(4-methylphenyl)sulfonylbutanoate has a molecular weight of 390.46 g/mol, XLogP of 2.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-formyloxy-3-methyl-2-(4-methylphenyl)sulfonylbutanoate is sourced from PubChem (CID 173344953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).