7-ethylsulfonyl-4-methylheptan-3-one

C10H20O3S — CID 65097723

IUPAC7-ethylsulfonyl-4-methylheptan-3-one
SMILESCCC(=O)C(C)CCCS(=O)(=O)CC
InChIInChI=1S/C10H20O3S/c1-4-10(11)9(3)7-6-8-14(12,13)5-2/h9H,4-8H2,1-3H3
InChIKeyIKDADUMCQVNQMS-UHFFFAOYSA-N
MW220.33 g/mol
LogP1.82
Rot. Bonds7

About 7-ethylsulfonyl-4-methylheptan-3-one

7-ethylsulfonyl-4-methylheptan-3-one (PubChem CID 65097723) has the molecular formula C10H20O3S and a molecular weight of 220.33 g/mol. Its IUPAC name is 7-ethylsulfonyl-4-methylheptan-3-one.

Molecular Properties

Compound Name7-ethylsulfonyl-4-methylheptan-3-one
PubChem CID65097723
Molecular FormulaC10H20O3S
Molecular Weight220.33 g/mol
Exact Mass220.11
IUPAC Name7-ethylsulfonyl-4-methylheptan-3-one
SMILESCCC(=O)C(C)CCCS(=O)(=O)CC
InChIInChI=1S/C10H20O3S/c1-4-10(11)9(3)7-6-8-14(12,13)5-2/h9H,4-8H2,1-3H3
InChIKeyIKDADUMCQVNQMS-UHFFFAOYSA-N
XLogP1.82
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.33
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-methylheptan-3-one
CID 12696684
7-methoxy-4-methylheptan-3-one
CID 63548280
5-ethylsulfonyl-2-propan-2-ylpentanoic acid
CID 65098306
7-ethylsulfonyl-2-methylheptan-3-one
CID 65098289
1-ethylsulfonylnonan-4-ol
CID 65149246
5-(fluoromethylsulfonyl)-2-methylpentanoic acid
CID 84723411
dipropan-2-yl 2-(3-ethylsulfonylpropyl)propanedioate
CID 103972736
1-chloro-7-ethylsulfonylheptan-4-ol
CID 66047552
1-ethylsulfonyl-7-methoxyoctan-4-ol
CID 105101726
2-ethoxy-6-ethylsulfonylhexan-3-ol
CID 65095543
5-chloro-1-ethylsulfonyl-4-methylhexane
CID 65095780
2-methyl-3-(4-methylpentylsulfonyl)propanoic acid
CID 83157149

Frequently Asked Questions

What is the IUPAC name of 7-ethylsulfonyl-4-methylheptan-3-one?
The IUPAC name of 7-ethylsulfonyl-4-methylheptan-3-one (CID 65097723) is 7-ethylsulfonyl-4-methylheptan-3-one.
What is the SMILES notation for 7-ethylsulfonyl-4-methylheptan-3-one?
The canonical SMILES for 7-ethylsulfonyl-4-methylheptan-3-one is CCC(=O)C(C)CCCS(=O)(=O)CC.
What is the InChIKey of 7-ethylsulfonyl-4-methylheptan-3-one?
The InChIKey is IKDADUMCQVNQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3S/c1-4-10(11)9(3)7-6-8-14(12,13)5-2/h9H,4-8H2,1-3H3.
What are the key properties of 7-ethylsulfonyl-4-methylheptan-3-one?
7-ethylsulfonyl-4-methylheptan-3-one has a molecular weight of 220.33 g/mol, XLogP of 1.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethylsulfonyl-4-methylheptan-3-one is sourced from PubChem (CID 65097723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).