(5R)-1-(benzenesulfonyl)-7-methoxy-5-methylheptan-2-one

C15H22O4S — CID 11098555

IUPAC(5R)-1-(benzenesulfonyl)-7-methoxy-5-methylheptan-2-one
SMILESCOCC[C@H](C)CCC(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H22O4S/c1-13(10-11-19-2)8-9-14(16)12-20(17,18)15-6-4-3-5-7-15/h3-7,13H,8-12H2,1-2H3/t13-/m1/s1
InChIKeyFNJCMFJPEVLIHR-CYBMUJFWSA-N
MW298.40 g/mol
LogP2.48
Rot. Bonds9

About (5R)-1-(benzenesulfonyl)-7-methoxy-5-methylheptan-2-one

(5R)-1-(benzenesulfonyl)-7-methoxy-5-methylheptan-2-one (PubChem CID 11098555) has the molecular formula C15H22O4S and a molecular weight of 298.40 g/mol. Its IUPAC name is (5R)-1-(benzenesulfonyl)-7-methoxy-5-methylheptan-2-one.

Molecular Properties

Compound Name(5R)-1-(benzenesulfonyl)-7-methoxy-5-methylheptan-2-one
PubChem CID11098555
Molecular FormulaC15H22O4S
Molecular Weight298.40 g/mol
Exact Mass298.12
IUPAC Name(5R)-1-(benzenesulfonyl)-7-methoxy-5-methylheptan-2-one
SMILESCOCC[C@H](C)CCC(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H22O4S/c1-13(10-11-19-2)8-9-14(16)12-20(17,18)15-6-4-3-5-7-15/h3-7,13H,8-12H2,1-2H3/t13-/m1/s1
InChIKeyFNJCMFJPEVLIHR-CYBMUJFWSA-N
XLogP2.48
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3,3-dimethyl-4-oxo-5-(phenylsulfonyl)pentanoate
CID 44437616
Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
Methyl 11-(phenylsulfonyl)undecanoate
CID 229572
trans-(2S,3S)-2-(benzenesulfonyl)-3-(2-methoxyethyl)-3-methylcyclopentan-1-one
CID 10913476
Methyl 2-(benzenesulfonyl)hept-6-enoate
CID 10924011
(2R,3S)-6-(benzenesulfonyl)-2,3-dimethyloxane
CID 14446823
1-(4-Methylphenyl)sulfonylhexan-2-one
CID 85649546
(4R)-4-(benzenesulfonylmethyl)-5,5-dimethylhexan-2-one
CID 134906542
2-(Benzenesulfonyl)-4-methylcyclohexan-1-one
CID 134994916
(5R)-2-(Benzenesulfinyl)-5-methylcyclohexan-1-one
CID 11118048
Ethyl 3-(4-methylsulfonylphenyl)propanoate
CID 11849413
2-(Benzenesulfonyl)-1-cyclohexylethanone
CID 13979946

Frequently Asked Questions

What is the IUPAC name of (5R)-1-(benzenesulfonyl)-7-methoxy-5-methylheptan-2-one?
The IUPAC name of (5R)-1-(benzenesulfonyl)-7-methoxy-5-methylheptan-2-one (CID 11098555) is (5R)-1-(benzenesulfonyl)-7-methoxy-5-methylheptan-2-one.
What is the SMILES notation for (5R)-1-(benzenesulfonyl)-7-methoxy-5-methylheptan-2-one?
The canonical SMILES for (5R)-1-(benzenesulfonyl)-7-methoxy-5-methylheptan-2-one is COCC[C@H](C)CCC(=O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of (5R)-1-(benzenesulfonyl)-7-methoxy-5-methylheptan-2-one?
The InChIKey is FNJCMFJPEVLIHR-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22O4S/c1-13(10-11-19-2)8-9-14(16)12-20(17,18)15-6-4-3-5-7-15/h3-7,13H,8-12H2,1-2H3/t13-/m1/s1.
What are the key properties of (5R)-1-(benzenesulfonyl)-7-methoxy-5-methylheptan-2-one?
(5R)-1-(benzenesulfonyl)-7-methoxy-5-methylheptan-2-one has a molecular weight of 298.40 g/mol, XLogP of 2.48, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-(benzenesulfonyl)-7-methoxy-5-methylheptan-2-one is sourced from PubChem (CID 11098555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).