[2-(benzenesulfonyl)-4,4,5-trimethoxy-2-methyl-5-oxo-1-phenylpentyl] benzoate

C28H30O8S — CID 15405993

IUPAC[2-(benzenesulfonyl)-4,4,5-trimethoxy-2-methyl-5-oxo-1-phenylpentyl] benzoate
SMILESCOC(=O)C(CC(C)(C(OC(=O)c1ccccc1)c1ccccc1)S(=O)(=O)c1ccccc1)(OC)OC
InChIInChI=1S/C28H30O8S/c1-27(20-28(34-3,35-4)26(30)33-2,37(31,32)23-18-12-7-13-19-23)24(21-14-8-5-9-15-21)36-25(29)22-16-10-6-11-17-22/h5-19,24H,20H2,1-4H3
InChIKeyHXPFYMIAKUQCOE-UHFFFAOYSA-N
MW526.61 g/mol
LogP4.37
Rot. Bonds11

About [2-(benzenesulfonyl)-4,4,5-trimethoxy-2-methyl-5-oxo-1-phenylpentyl] benzoate

[2-(benzenesulfonyl)-4,4,5-trimethoxy-2-methyl-5-oxo-1-phenylpentyl] benzoate (PubChem CID 15405993) has the molecular formula C28H30O8S and a molecular weight of 526.61 g/mol. Its IUPAC name is [2-(benzenesulfonyl)-4,4,5-trimethoxy-2-methyl-5-oxo-1-phenylpentyl] benzoate.

Molecular Properties

Compound Name[2-(benzenesulfonyl)-4,4,5-trimethoxy-2-methyl-5-oxo-1-phenylpentyl] benzoate
PubChem CID15405993
Molecular FormulaC28H30O8S
Molecular Weight526.61 g/mol
Exact Mass526.17
IUPAC Name[2-(benzenesulfonyl)-4,4,5-trimethoxy-2-methyl-5-oxo-1-phenylpentyl] benzoate
SMILESCOC(=O)C(CC(C)(C(OC(=O)c1ccccc1)c1ccccc1)S(=O)(=O)c1ccccc1)(OC)OC
InChIInChI=1S/C28H30O8S/c1-27(20-28(34-3,35-4)26(30)33-2,37(31,32)23-18-12-7-13-19-23)24(21-14-8-5-9-15-21)36-25(29)22-16-10-6-11-17-22/h5-19,24H,20H2,1-4H3
InChIKeyHXPFYMIAKUQCOE-UHFFFAOYSA-N
XLogP4.37
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.61
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl (4aR,6S,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-2-methyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate
CID 134148701
[(2S,3S)-2-benzoyloxy-3-fluoro-3-(4-methylsulfonylphenyl)propyl] benzoate
CID 168335359
[4-(Benzenesulfonyl)-1-phenyldecan-3-yl] benzoate
CID 101692197
methyl (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxy-6-methylsulfonyloxane-2-carboxylate
CID 90799924
methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfinyloxane-2-carboxylate
CID 11169676
Methyl 4-[1-(benzenesulfonyl)-1-(4-methoxycarbonylphenyl)penta-1,2-dien-3-yl]benzoate
CID 11317519
[3-(Benzenesulfonyl)-1-phenyldecan-4-yl] benzoate
CID 15310100
methyl (2S,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylate
CID 16742688
[(E)-1-(benzenesulfonyl)-3-methyl-4-phenyl-1-phenylmethoxybut-3-en-2-yl] benzoate
CID 102462313
[(2S,3R,4S,5R)-3-benzoyloxy-5-(dimethoxymethyl)-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl benzoate
CID 134883143
[2-(Benzenesulfinyl)-1-(6-oxo-2,3-dihydropyran-2-yl)-2-phenylethyl] benzoate
CID 134982670
[2-(Acetyloxymethyl)-6-(benzenesulfinyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 139248587

Frequently Asked Questions

What is the IUPAC name of [2-(benzenesulfonyl)-4,4,5-trimethoxy-2-methyl-5-oxo-1-phenylpentyl] benzoate?
The IUPAC name of [2-(benzenesulfonyl)-4,4,5-trimethoxy-2-methyl-5-oxo-1-phenylpentyl] benzoate (CID 15405993) is [2-(benzenesulfonyl)-4,4,5-trimethoxy-2-methyl-5-oxo-1-phenylpentyl] benzoate.
What is the SMILES notation for [2-(benzenesulfonyl)-4,4,5-trimethoxy-2-methyl-5-oxo-1-phenylpentyl] benzoate?
The canonical SMILES for [2-(benzenesulfonyl)-4,4,5-trimethoxy-2-methyl-5-oxo-1-phenylpentyl] benzoate is COC(=O)C(CC(C)(C(OC(=O)c1ccccc1)c1ccccc1)S(=O)(=O)c1ccccc1)(OC)OC.
What is the InChIKey of [2-(benzenesulfonyl)-4,4,5-trimethoxy-2-methyl-5-oxo-1-phenylpentyl] benzoate?
The InChIKey is HXPFYMIAKUQCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O8S/c1-27(20-28(34-3,35-4)26(30)33-2,37(31,32)23-18-12-7-13-19-23)24(21-14-8-5-9-15-21)36-25(29)22-16-10-6-11-17-22/h5-19,24H,20H2,1-4H3.
What are the key properties of [2-(benzenesulfonyl)-4,4,5-trimethoxy-2-methyl-5-oxo-1-phenylpentyl] benzoate?
[2-(benzenesulfonyl)-4,4,5-trimethoxy-2-methyl-5-oxo-1-phenylpentyl] benzoate has a molecular weight of 526.61 g/mol, XLogP of 4.37, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzenesulfonyl)-4,4,5-trimethoxy-2-methyl-5-oxo-1-phenylpentyl] benzoate is sourced from PubChem (CID 15405993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).