7-tert-butylsulfonyl-1-(3,4-dimethoxyphenyl)heptan-2-one

C19H30O5S — CID 58144365

IUPAC7-tert-butylsulfonyl-1-(3,4-dimethoxyphenyl)heptan-2-one
SMILESCOc1ccc(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)cc1OC
InChIInChI=1S/C19H30O5S/c1-19(2,3)25(21,22)12-8-6-7-9-16(20)13-15-10-11-17(23-4)18(14-15)24-5/h10-11,14H,6-9,12-13H2,1-5H3
InChIKeyOPEIZVZWBDCFMH-UHFFFAOYSA-N
MW370.51 g/mol
LogP3.59
Rot. Bonds10

About 7-tert-butylsulfonyl-1-(3,4-dimethoxyphenyl)heptan-2-one

7-tert-butylsulfonyl-1-(3,4-dimethoxyphenyl)heptan-2-one (PubChem CID 58144365) has the molecular formula C19H30O5S and a molecular weight of 370.51 g/mol. Its IUPAC name is 7-tert-butylsulfonyl-1-(3,4-dimethoxyphenyl)heptan-2-one.

Molecular Properties

Compound Name7-tert-butylsulfonyl-1-(3,4-dimethoxyphenyl)heptan-2-one
PubChem CID58144365
Molecular FormulaC19H30O5S
Molecular Weight370.51 g/mol
Exact Mass370.18
IUPAC Name7-tert-butylsulfonyl-1-(3,4-dimethoxyphenyl)heptan-2-one
SMILESCOc1ccc(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)cc1OC
InChIInChI=1S/C19H30O5S/c1-19(2,3)25(21,22)12-8-6-7-9-16(20)13-15-10-11-17(23-4)18(14-15)24-5/h10-11,14H,6-9,12-13H2,1-5H3
InChIKeyOPEIZVZWBDCFMH-UHFFFAOYSA-N
XLogP3.59
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.51
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-difluorophenyl)heptan-2-one
CID 58144291
1-(3,4-dimethoxyphenyl)heptan-2-one
CID 61056663
1-(3-acetylphenyl)-7-tert-butylsulfonylheptan-2-one
CID 58143744
5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-methylisoindole-1,3-dione
CID 58145164
N-tert-butyl-4-(7-tert-butylsulfonyl-2-oxoheptyl)benzamide
CID 58145236
4-(7-tert-butylsulfonylheptyl)-2-fluoro-1-methoxybenzene
CID 59546163
1-(3,4-diethoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one
CID 58144729
1-(3-aminophenyl)-4-tert-butylsulfonylbutan-2-one
CID 106736490
1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one
CID 60864985
6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343
[3-(tert-butylsulfonylmethyl)-4-methoxyphenyl]methanamine
CID 64645567
2-(3,4-dimethoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 82725203

Frequently Asked Questions

What is the IUPAC name of 7-tert-butylsulfonyl-1-(3,4-dimethoxyphenyl)heptan-2-one?
The IUPAC name of 7-tert-butylsulfonyl-1-(3,4-dimethoxyphenyl)heptan-2-one (CID 58144365) is 7-tert-butylsulfonyl-1-(3,4-dimethoxyphenyl)heptan-2-one.
What is the SMILES notation for 7-tert-butylsulfonyl-1-(3,4-dimethoxyphenyl)heptan-2-one?
The canonical SMILES for 7-tert-butylsulfonyl-1-(3,4-dimethoxyphenyl)heptan-2-one is COc1ccc(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)cc1OC.
What is the InChIKey of 7-tert-butylsulfonyl-1-(3,4-dimethoxyphenyl)heptan-2-one?
The InChIKey is OPEIZVZWBDCFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5S/c1-19(2,3)25(21,22)12-8-6-7-9-16(20)13-15-10-11-17(23-4)18(14-15)24-5/h10-11,14H,6-9,12-13H2,1-5H3.
What are the key properties of 7-tert-butylsulfonyl-1-(3,4-dimethoxyphenyl)heptan-2-one?
7-tert-butylsulfonyl-1-(3,4-dimethoxyphenyl)heptan-2-one has a molecular weight of 370.51 g/mol, XLogP of 3.59, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butylsulfonyl-1-(3,4-dimethoxyphenyl)heptan-2-one is sourced from PubChem (CID 58144365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).