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

C15H22O4S — CID 134855441

IUPACmethyl (6S)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate
SMILESCOC(=O)CCCC[C@H](O)C[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C15H22O4S/c1-12-7-9-14(10-8-12)20(18)11-13(16)5-3-4-6-15(17)19-2/h7-10,13,16H,3-6,11H2,1-2H3/t13-,20+/m0/s1
InChIKeyYNFFRQUFQRIXNR-RNODOKPDSA-N
MW298.40 g/mol
LogP2.20
Rot. Bonds8

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

methyl (6S)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate (PubChem CID 134855441) has the molecular formula C15H22O4S and a molecular weight of 298.40 g/mol. Its IUPAC name is methyl (6S)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate.

Molecular Properties

Compound Namemethyl (6S)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate
PubChem CID134855441
Molecular FormulaC15H22O4S
Molecular Weight298.40 g/mol
Exact Mass298.12
IUPAC Namemethyl (6S)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate
SMILESCOC(=O)CCCC[C@H](O)C[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C15H22O4S/c1-12-7-9-14(10-8-12)20(18)11-13(16)5-3-4-6-15(17)19-2/h7-10,13,16H,3-6,11H2,1-2H3/t13-,20+/m0/s1
InChIKeyYNFFRQUFQRIXNR-RNODOKPDSA-N
XLogP2.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (6S)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Mesylphenylacetic acid
CID 572345
Benzeneacetic acid, 4-((1-methylethyl)thio)-
CID 198975
2-[4-(Propane-2-sulfonyl)phenyl]acetic acid
CID 30545073
3-[4-(Methylsulfanyl)phenyl]propanoic acid
CID 3801098
2-(4-(Ethanesulfonyl)phenyl)acetic acid
CID 4329829
3-[4-(Methylsulfonyl)phenyl]propanoic acid
CID 2736960
2-(4-Methylphenyl)sulfanylhexanoic acid
CID 85893591
2-(4-(Ethylsulfanyl)phenyl)acetic acid
CID 5210553
2-(4-Methanesulfinylphenyl)acetic acid
CID 11469670
4-[4-(Methylsulfanyl)phenyl]butanoic acid
CID 21916663
Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-5-propyloxolan-2-one
CID 11174418

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate?
The IUPAC name of methyl (6S)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate (CID 134855441) is methyl (6S)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate.
What is the SMILES notation for methyl (6S)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate?
The canonical SMILES for methyl (6S)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate is COC(=O)CCCC[C@H](O)C[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of methyl (6S)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate?
The InChIKey is YNFFRQUFQRIXNR-RNODOKPDSA-N. The full InChI is InChI=1S/C15H22O4S/c1-12-7-9-14(10-8-12)20(18)11-13(16)5-3-4-6-15(17)19-2/h7-10,13,16H,3-6,11H2,1-2H3/t13-,20+/m0/s1.
What are the key properties of methyl (6S)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate?
methyl (6S)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate has a molecular weight of 298.40 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate is sourced from PubChem (CID 134855441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).