methyl 6-[(S)-benzhydrylsulfinyl]hexanoate

C20H24O3S — CID 170567115

IUPACmethyl 6-[(S)-benzhydrylsulfinyl]hexanoate
SMILESCOC(=O)CCCCC[S@](=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H24O3S/c1-23-19(21)15-9-4-10-16-24(22)20(17-11-5-2-6-12-17)18-13-7-3-8-14-18/h2-3,5-8,11-14,20H,4,9-10,15-16H2,1H3/t24-/m0/s1
InChIKeyDKSBRHKAULDLOX-DEOSSOPVSA-N
MW344.48 g/mol
LogP4.26
Rot. Bonds9

About methyl 6-[(S)-benzhydrylsulfinyl]hexanoate

methyl 6-[(S)-benzhydrylsulfinyl]hexanoate (PubChem CID 170567115) has the molecular formula C20H24O3S and a molecular weight of 344.48 g/mol. Its IUPAC name is methyl 6-[(S)-benzhydrylsulfinyl]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(S)-benzhydrylsulfinyl]hexanoate
PubChem CID170567115
Molecular FormulaC20H24O3S
Molecular Weight344.48 g/mol
Exact Mass344.14
IUPAC Namemethyl 6-[(S)-benzhydrylsulfinyl]hexanoate
SMILESCOC(=O)CCCCC[S@](=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H24O3S/c1-23-19(21)15-9-4-10-16-24(22)20(17-11-5-2-6-12-17)18-13-7-3-8-14-18/h2-3,5-8,11-14,20H,4,9-10,15-16H2,1H3/t24-/m0/s1
InChIKeyDKSBRHKAULDLOX-DEOSSOPVSA-N
XLogP4.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 8-hydroxy-8-phenyloctanoate
CID 139616789
methyl 8-methoxy-8-phenyloctanoate
CID 170851952
methyl 6-(2-phenylpropanoylamino)hexanoate
CID 104916813
methyl 7-amino-7-phenylheptanoate
CID 139616773
methyl 5,5-diphenylpentanoate
CID 10923549
methyl (5S)-5-hydroxy-5-phenylpentanoate
CID 25209922
[[(R)-2-methoxyethylsulfinyl]-phenylmethyl]benzene
CID 129383250
methyl 8-amino-7-phenyloctanoate
CID 10060632
(15-methoxy-15-oxopentadecyl)-triphenylphosphanium
CID 10508386
(5-methoxy-5-oxopentyl)-triphenylphosphanium
CID 3630851
1,1'-biphenyl;methyl tetradecanoate
CID 175273282
7-methoxy-7-oxoheptane-1-sulfinic acid
CID 57101482

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(S)-benzhydrylsulfinyl]hexanoate?
The IUPAC name of methyl 6-[(S)-benzhydrylsulfinyl]hexanoate (CID 170567115) is methyl 6-[(S)-benzhydrylsulfinyl]hexanoate.
What is the SMILES notation for methyl 6-[(S)-benzhydrylsulfinyl]hexanoate?
The canonical SMILES for methyl 6-[(S)-benzhydrylsulfinyl]hexanoate is COC(=O)CCCCC[S@](=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 6-[(S)-benzhydrylsulfinyl]hexanoate?
The InChIKey is DKSBRHKAULDLOX-DEOSSOPVSA-N. The full InChI is InChI=1S/C20H24O3S/c1-23-19(21)15-9-4-10-16-24(22)20(17-11-5-2-6-12-17)18-13-7-3-8-14-18/h2-3,5-8,11-14,20H,4,9-10,15-16H2,1H3/t24-/m0/s1.
What are the key properties of methyl 6-[(S)-benzhydrylsulfinyl]hexanoate?
methyl 6-[(S)-benzhydrylsulfinyl]hexanoate has a molecular weight of 344.48 g/mol, XLogP of 4.26, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(S)-benzhydrylsulfinyl]hexanoate is sourced from PubChem (CID 170567115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).