4-ethyl-4-methyl-1-(4-methylphenyl)sulfonylheptan-3-one

C17H26O3S — CID 139546849

IUPAC4-ethyl-4-methyl-1-(4-methylphenyl)sulfonylheptan-3-one
SMILESCCCC(C)(CC)C(=O)CCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H26O3S/c1-5-12-17(4,6-2)16(18)11-13-21(19,20)15-9-7-14(3)8-10-15/h7-10H,5-6,11-13H2,1-4H3
InChIKeyDCLRGQNKBIWZKI-UHFFFAOYSA-N
MW310.46 g/mol
LogP3.94
Rot. Bonds8

About 4-ethyl-4-methyl-1-(4-methylphenyl)sulfonylheptan-3-one

4-ethyl-4-methyl-1-(4-methylphenyl)sulfonylheptan-3-one (PubChem CID 139546849) has the molecular formula C17H26O3S and a molecular weight of 310.46 g/mol. Its IUPAC name is 4-ethyl-4-methyl-1-(4-methylphenyl)sulfonylheptan-3-one.

Molecular Properties

Compound Name4-ethyl-4-methyl-1-(4-methylphenyl)sulfonylheptan-3-one
PubChem CID139546849
Molecular FormulaC17H26O3S
Molecular Weight310.46 g/mol
Exact Mass310.16
IUPAC Name4-ethyl-4-methyl-1-(4-methylphenyl)sulfonylheptan-3-one
SMILESCCCC(C)(CC)C(=O)CCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H26O3S/c1-5-12-17(4,6-2)16(18)11-13-21(19,20)15-9-7-14(3)8-10-15/h7-10H,5-6,11-13H2,1-4H3
InChIKeyDCLRGQNKBIWZKI-UHFFFAOYSA-N
XLogP3.94
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-methyl-1-(4-methylphenyl)sulfonylheptan-3-one?
The IUPAC name of 4-ethyl-4-methyl-1-(4-methylphenyl)sulfonylheptan-3-one (CID 139546849) is 4-ethyl-4-methyl-1-(4-methylphenyl)sulfonylheptan-3-one.
What is the SMILES notation for 4-ethyl-4-methyl-1-(4-methylphenyl)sulfonylheptan-3-one?
The canonical SMILES for 4-ethyl-4-methyl-1-(4-methylphenyl)sulfonylheptan-3-one is CCCC(C)(CC)C(=O)CCS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-ethyl-4-methyl-1-(4-methylphenyl)sulfonylheptan-3-one?
The InChIKey is DCLRGQNKBIWZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3S/c1-5-12-17(4,6-2)16(18)11-13-21(19,20)15-9-7-14(3)8-10-15/h7-10H,5-6,11-13H2,1-4H3.
What are the key properties of 4-ethyl-4-methyl-1-(4-methylphenyl)sulfonylheptan-3-one?
4-ethyl-4-methyl-1-(4-methylphenyl)sulfonylheptan-3-one has a molecular weight of 310.46 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-methyl-1-(4-methylphenyl)sulfonylheptan-3-one is sourced from PubChem (CID 139546849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).