6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-methoxy-6-phenylhexan-2-one

C30H52O6S — CID 159387413

IUPAC6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-methoxy-6-phenylhexan-2-one
SMILESC.C.C.C.COC(CCS(=O)(=O)c1ccccc1)CC(C)=O.COC(CCc1ccccc1)CC(C)=O
InChIInChI=1S/C13H18O4S.C13H18O2.4CH4/c1-11(14)10-12(17-2)8-9-18(15,16)13-6-4-3-5-7-13;1-11(14)10-13(15-2)9-8-12-6-4-3-5-7-12;;;;/h3-7,12H,8-10H2,1-2H3;3-7,13H,8-10H2,1-2H3;4*1H4
InChIKeyLLRFBBNYKYJXLI-UHFFFAOYSA-N
MW540.81 g/mol
LogP7.00
Rot. Bonds13

About 6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-methoxy-6-phenylhexan-2-one

6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-methoxy-6-phenylhexan-2-one (PubChem CID 159387413) has the molecular formula C30H52O6S and a molecular weight of 540.81 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-methoxy-6-phenylhexan-2-one.

Molecular Properties

Compound Name6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-methoxy-6-phenylhexan-2-one
PubChem CID159387413
Molecular FormulaC30H52O6S
Molecular Weight540.81 g/mol
Exact Mass540.35
IUPAC Name6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-methoxy-6-phenylhexan-2-one
SMILESC.C.C.C.COC(CCS(=O)(=O)c1ccccc1)CC(C)=O.COC(CCc1ccccc1)CC(C)=O
InChIInChI=1S/C13H18O4S.C13H18O2.4CH4/c1-11(14)10-12(17-2)8-9-18(15,16)13-6-4-3-5-7-13;1-11(14)10-13(15-2)9-8-12-6-4-3-5-7-12;;;;/h3-7,12H,8-10H2,1-2H3;3-7,13H,8-10H2,1-2H3;4*1H4
InChIKeyLLRFBBNYKYJXLI-UHFFFAOYSA-N
XLogP7.00
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.81
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-((4-Methylphenyl)sulfonyl)-4-phenyl-2-butanone
CID 3127843
5-Methoxy-2,2-dimethyl-6-phenyl-6-phenylsulfanylhexan-3-one
CID 14227219
[1-[4-[2-(4-Fluorophenyl)sulfanylethyl]phenyl]-5-oxohexan-3-yl] 3-methoxybutanoate
CID 20806759
4-Methoxy-6-[4-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylethyl]phenyl]hexan-2-one
CID 20806767
6-[4-[2-(4-Fluorophenyl)sulfanylethyl]phenyl]-4-methoxyhexan-2-one
CID 20806769
Dimethyl 2-[2-(4-fluorophenyl)sulfonyl-1-phenylethyl]propanedioate
CID 69979339
Methyl 4-(4-fluorophenyl)sulfonyl-3-phenylbutanoate
CID 69980737
Methyl 4-(4-fluorophenyl)sulfonyl-2-(methylperoxymethyl)-3-phenylbutanoate
CID 88285547
Ethyl 2-[(2,3-difluorophenyl)methyl]-3-[4-(2-fluoro-4-methylsulfonylphenyl)cyclohex-3-en-1-yl]-3-oxopropanoate
CID 153372976
Ethyl 2-[(4-methylphenyl)sulfonyl]octanoate
CID 14567856
13-[3-(Benzenesulfonyl)-2-methylpropyl]-oxacyclotridecan-2-one
CID 20456628
(4S)-4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one
CID 802157

Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-methoxy-6-phenylhexan-2-one?
The IUPAC name of 6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-methoxy-6-phenylhexan-2-one (CID 159387413) is 6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-methoxy-6-phenylhexan-2-one.
What is the SMILES notation for 6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-methoxy-6-phenylhexan-2-one?
The canonical SMILES for 6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-methoxy-6-phenylhexan-2-one is C.C.C.C.COC(CCS(=O)(=O)c1ccccc1)CC(C)=O.COC(CCc1ccccc1)CC(C)=O.
What is the InChIKey of 6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-methoxy-6-phenylhexan-2-one?
The InChIKey is LLRFBBNYKYJXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S.C13H18O2.4CH4/c1-11(14)10-12(17-2)8-9-18(15,16)13-6-4-3-5-7-13;1-11(14)10-13(15-2)9-8-12-6-4-3-5-7-12;;;;/h3-7,12H,8-10H2,1-2H3;3-7,13H,8-10H2,1-2H3;4*1H4.
What are the key properties of 6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-methoxy-6-phenylhexan-2-one?
6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-methoxy-6-phenylhexan-2-one has a molecular weight of 540.81 g/mol, XLogP of 7.00, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-methoxy-6-phenylhexan-2-one is sourced from PubChem (CID 159387413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).