(3R)-5-ethyl-8-hydroxy-3-(4-methylsulfonylphenyl)octan-2-one

C17H26O4S — CID 67953728

IUPAC(3R)-5-ethyl-8-hydroxy-3-(4-methylsulfonylphenyl)octan-2-one
SMILESCCC(CCCO)C[C@@H](C(C)=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H26O4S/c1-4-14(6-5-11-18)12-17(13(2)19)15-7-9-16(10-8-15)22(3,20)21/h7-10,14,17-18H,4-6,11-12H2,1-3H3/t14?,17-/m0/s1
InChIKeyARAUEUMCUHMIGW-JRZJBTRGSA-N
MW326.46 g/mol
LogP2.95
Rot. Bonds9

About (3R)-5-ethyl-8-hydroxy-3-(4-methylsulfonylphenyl)octan-2-one

(3R)-5-ethyl-8-hydroxy-3-(4-methylsulfonylphenyl)octan-2-one (PubChem CID 67953728) has the molecular formula C17H26O4S and a molecular weight of 326.46 g/mol. Its IUPAC name is (3R)-5-ethyl-8-hydroxy-3-(4-methylsulfonylphenyl)octan-2-one.

Molecular Properties

Compound Name(3R)-5-ethyl-8-hydroxy-3-(4-methylsulfonylphenyl)octan-2-one
PubChem CID67953728
Molecular FormulaC17H26O4S
Molecular Weight326.46 g/mol
Exact Mass326.16
IUPAC Name(3R)-5-ethyl-8-hydroxy-3-(4-methylsulfonylphenyl)octan-2-one
SMILESCCC(CCCO)C[C@@H](C(C)=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H26O4S/c1-4-14(6-5-11-18)12-17(13(2)19)15-7-9-16(10-8-15)22(3,20)21/h7-10,14,17-18H,4-6,11-12H2,1-3H3/t14?,17-/m0/s1
InChIKeyARAUEUMCUHMIGW-JRZJBTRGSA-N
XLogP2.95
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-methylsulfonylphenyl)heptan-2-one
CID 83926296
6-chloro-2-(4-methylsulfonylphenyl)hexanoic acid
CID 58110176
methyl 4,4-difluoro-2-(4-methylsulfonylphenyl)butanoate
CID 154674341
1-bromo-1-(4-methylsulfonylphenyl)propan-2-one
CID 22943544
(4-methylsulfonylphenyl) 3-ethylheptanoate
CID 89339145
N-ethyl-4-(2-oxopentan-3-yl)benzenesulfonamide
CID 55218470
[3-ethyl-1-(4-methylsulfonylphenyl)pentyl]hydrazine
CID 105330976
(3R)-3-ethylhexane-1,6-diol
CID 118889856
2-amino-4-ethyl-7-hydroxyheptanoic acid
CID 123400393
2-ethyl-1-(4-methylsulfonylphenyl)butan-1-ol
CID 115821895
1-(4-methylsulfonylphenyl)heptan-1-ol
CID 115783500
3-ethyl-1-(4-methylsulfonylphenyl)-N-propylpentan-1-amine
CID 105028458

Frequently Asked Questions

What is the IUPAC name of (3R)-5-ethyl-8-hydroxy-3-(4-methylsulfonylphenyl)octan-2-one?
The IUPAC name of (3R)-5-ethyl-8-hydroxy-3-(4-methylsulfonylphenyl)octan-2-one (CID 67953728) is (3R)-5-ethyl-8-hydroxy-3-(4-methylsulfonylphenyl)octan-2-one.
What is the SMILES notation for (3R)-5-ethyl-8-hydroxy-3-(4-methylsulfonylphenyl)octan-2-one?
The canonical SMILES for (3R)-5-ethyl-8-hydroxy-3-(4-methylsulfonylphenyl)octan-2-one is CCC(CCCO)C[C@@H](C(C)=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (3R)-5-ethyl-8-hydroxy-3-(4-methylsulfonylphenyl)octan-2-one?
The InChIKey is ARAUEUMCUHMIGW-JRZJBTRGSA-N. The full InChI is InChI=1S/C17H26O4S/c1-4-14(6-5-11-18)12-17(13(2)19)15-7-9-16(10-8-15)22(3,20)21/h7-10,14,17-18H,4-6,11-12H2,1-3H3/t14?,17-/m0/s1.
What are the key properties of (3R)-5-ethyl-8-hydroxy-3-(4-methylsulfonylphenyl)octan-2-one?
(3R)-5-ethyl-8-hydroxy-3-(4-methylsulfonylphenyl)octan-2-one has a molecular weight of 326.46 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-ethyl-8-hydroxy-3-(4-methylsulfonylphenyl)octan-2-one is sourced from PubChem (CID 67953728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).