ethyl (6R)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate

C16H24O4S — CID 134971478

IUPACethyl (6R)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate
SMILESCCOC(=O)CCCC[C@@H](O)C[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C16H24O4S/c1-3-20-16(18)7-5-4-6-14(17)12-21(19)15-10-8-13(2)9-11-15/h8-11,14,17H,3-7,12H2,1-2H3/t14-,21-/m1/s1
InChIKeyHCPXDYRIWINTTL-SPLOXXLWSA-N
MW312.43 g/mol
LogP2.59
Rot. Bonds9

About ethyl (6R)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate

ethyl (6R)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate (PubChem CID 134971478) has the molecular formula C16H24O4S and a molecular weight of 312.43 g/mol. Its IUPAC name is ethyl (6R)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate.

Molecular Properties

Compound Nameethyl (6R)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate
PubChem CID134971478
Molecular FormulaC16H24O4S
Molecular Weight312.43 g/mol
Exact Mass312.14
IUPAC Nameethyl (6R)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate
SMILESCCOC(=O)CCCC[C@@H](O)C[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C16H24O4S/c1-3-20-16(18)7-5-4-6-14(17)12-21(19)15-10-8-13(2)9-11-15/h8-11,14,17H,3-7,12H2,1-2H3/t14-,21-/m1/s1
InChIKeyHCPXDYRIWINTTL-SPLOXXLWSA-N
XLogP2.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 30545073
2-(4-(Ethanesulfonyl)phenyl)acetic acid
CID 4329829
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CID 2736960
2-(4-Methylphenyl)sulfanylhexanoic acid
CID 85893591
Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-5-propyloxolan-2-one
CID 11174418
(3S,4R,5R)-5-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580073
Ethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloctanoate
CID 164675596
2-Hydroxy-3-(4-methylbenzene-1-sulfinyl)propyl acetate
CID 327159
(4S,5S)-4-methyl-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-one
CID 11536147
Ethyl 3-(4-methylsulfonylphenyl)propanoate
CID 11849413
Ethyl 4-(methylsulfonyl)phenylacetate
CID 12238955

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate?
The IUPAC name of ethyl (6R)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate (CID 134971478) is ethyl (6R)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate.
What is the SMILES notation for ethyl (6R)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate?
The canonical SMILES for ethyl (6R)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate is CCOC(=O)CCCC[C@@H](O)C[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (6R)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate?
The InChIKey is HCPXDYRIWINTTL-SPLOXXLWSA-N. The full InChI is InChI=1S/C16H24O4S/c1-3-20-16(18)7-5-4-6-14(17)12-21(19)15-10-8-13(2)9-11-15/h8-11,14,17H,3-7,12H2,1-2H3/t14-,21-/m1/s1.
What are the key properties of ethyl (6R)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate?
ethyl (6R)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate has a molecular weight of 312.43 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate is sourced from PubChem (CID 134971478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).