8-tert-butylsulfonyl-1-(3,4,5-trimethoxyphenyl)octan-3-one

C21H34O6S — CID 58144175

IUPAC8-tert-butylsulfonyl-1-(3,4,5-trimethoxyphenyl)octan-3-one
SMILESCOc1cc(CCC(=O)CCCCCS(=O)(=O)C(C)(C)C)cc(OC)c1OC
InChIInChI=1S/C21H34O6S/c1-21(2,3)28(23,24)13-9-7-8-10-17(22)12-11-16-14-18(25-4)20(27-6)19(15-16)26-5/h14-15H,7-13H2,1-6H3
InChIKeyNNXNZWFZNADACC-UHFFFAOYSA-N
MW414.56 g/mol
LogP3.99
Rot. Bonds12

About 8-tert-butylsulfonyl-1-(3,4,5-trimethoxyphenyl)octan-3-one

8-tert-butylsulfonyl-1-(3,4,5-trimethoxyphenyl)octan-3-one (PubChem CID 58144175) has the molecular formula C21H34O6S and a molecular weight of 414.56 g/mol. Its IUPAC name is 8-tert-butylsulfonyl-1-(3,4,5-trimethoxyphenyl)octan-3-one.

Molecular Properties

Compound Name8-tert-butylsulfonyl-1-(3,4,5-trimethoxyphenyl)octan-3-one
PubChem CID58144175
Molecular FormulaC21H34O6S
Molecular Weight414.56 g/mol
Exact Mass414.21
IUPAC Name8-tert-butylsulfonyl-1-(3,4,5-trimethoxyphenyl)octan-3-one
SMILESCOc1cc(CCC(=O)CCCCCS(=O)(=O)C(C)(C)C)cc(OC)c1OC
InChIInChI=1S/C21H34O6S/c1-21(2,3)28(23,24)13-9-7-8-10-17(22)12-11-16-14-18(25-4)20(27-6)19(15-16)26-5/h14-15H,7-13H2,1-6H3
InChIKeyNNXNZWFZNADACC-UHFFFAOYSA-N
XLogP3.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-tert-butylsulfonyl-1-(3,4-dimethoxyphenyl)heptan-2-one
CID 58144365
3-oxo-5-(3,4,5-trimethoxyphenyl)pentanenitrile
CID 602587
3-(3,4,5-trimethoxyphenyl)propanoyl chloride
CID 14650097
3-(3,4,5-trimethoxyphenyl)propanoyl iodide
CID 152966840
5-(3,4,5-trimethoxyphenyl)pentan-2-one
CID 10610814
4-(7-tert-butylsulfonylheptyl)-2-fluoro-1-methoxybenzene
CID 59546163
1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,14-dione
CID 70011892
N-(1-amino-2-methylpropan-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 119522297
5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-methylisoindole-1,3-dione
CID 58145164
N-methyl-3-(3,4,5-trimethoxyphenyl)propanehydrazide
CID 116845027
N-methoxy-N-methyl-3-(3,4,5-trimethoxyphenyl)propanamide
CID 11832915
1-(3-acetylphenyl)-7-tert-butylsulfonylheptan-2-one
CID 58143744

Frequently Asked Questions

What is the IUPAC name of 8-tert-butylsulfonyl-1-(3,4,5-trimethoxyphenyl)octan-3-one?
The IUPAC name of 8-tert-butylsulfonyl-1-(3,4,5-trimethoxyphenyl)octan-3-one (CID 58144175) is 8-tert-butylsulfonyl-1-(3,4,5-trimethoxyphenyl)octan-3-one.
What is the SMILES notation for 8-tert-butylsulfonyl-1-(3,4,5-trimethoxyphenyl)octan-3-one?
The canonical SMILES for 8-tert-butylsulfonyl-1-(3,4,5-trimethoxyphenyl)octan-3-one is COc1cc(CCC(=O)CCCCCS(=O)(=O)C(C)(C)C)cc(OC)c1OC.
What is the InChIKey of 8-tert-butylsulfonyl-1-(3,4,5-trimethoxyphenyl)octan-3-one?
The InChIKey is NNXNZWFZNADACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O6S/c1-21(2,3)28(23,24)13-9-7-8-10-17(22)12-11-16-14-18(25-4)20(27-6)19(15-16)26-5/h14-15H,7-13H2,1-6H3.
What are the key properties of 8-tert-butylsulfonyl-1-(3,4,5-trimethoxyphenyl)octan-3-one?
8-tert-butylsulfonyl-1-(3,4,5-trimethoxyphenyl)octan-3-one has a molecular weight of 414.56 g/mol, XLogP of 3.99, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butylsulfonyl-1-(3,4,5-trimethoxyphenyl)octan-3-one is sourced from PubChem (CID 58144175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).