methyl 6-(4-aminophenyl)sulfinylhexanoate

C13H19NO3S — CID 11601456

IUPACmethyl 6-(4-aminophenyl)sulfinylhexanoate
SMILESCOC(=O)CCCCCS(=O)c1ccc(N)cc1
InChIInChI=1S/C13H19NO3S/c1-17-13(15)5-3-2-4-10-18(16)12-8-6-11(14)7-9-12/h6-9H,2-5,10,14H2,1H3
InChIKeyXQORAADKKJEUDT-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.11
Rot. Bonds7

About methyl 6-(4-aminophenyl)sulfinylhexanoate

methyl 6-(4-aminophenyl)sulfinylhexanoate (PubChem CID 11601456) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is methyl 6-(4-aminophenyl)sulfinylhexanoate.

Molecular Properties

Compound Namemethyl 6-(4-aminophenyl)sulfinylhexanoate
PubChem CID11601456
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Namemethyl 6-(4-aminophenyl)sulfinylhexanoate
SMILESCOC(=O)CCCCCS(=O)c1ccc(N)cc1
InChIInChI=1S/C13H19NO3S/c1-17-13(15)5-3-2-4-10-18(16)12-8-6-11(14)7-9-12/h6-9H,2-5,10,14H2,1H3
InChIKeyXQORAADKKJEUDT-UHFFFAOYSA-N
XLogP2.11
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[4-(dimethylamino)phenyl]sulfinylhexanoate
CID 10017544
hydroxylamine;7-[(S)-(4-methoxyphenyl)sulfinyl]heptanoic acid
CID 70154736
methyl 7-(4-aminophenyl)sulfanylheptanoate
CID 118515669
7-methoxy-7-oxoheptane-1-sulfinic acid
CID 57101482
methyl 6-[(S)-(4-methylphenyl)sulfinyl]-5-oxohexanoate
CID 14889052
methyl 7-[[2-(4-aminophenyl)acetyl]amino]heptanoate;hydrochloride
CID 119701299
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
methyl 8-ethylsulfinyloctanoate
CID 101238257
5-(4-propan-2-ylphenyl)sulfinylpentanoic acid
CID 61302550
methyl 6-[(S)-benzhydrylsulfinyl]hexanoate
CID 170567115

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-aminophenyl)sulfinylhexanoate?
The IUPAC name of methyl 6-(4-aminophenyl)sulfinylhexanoate (CID 11601456) is methyl 6-(4-aminophenyl)sulfinylhexanoate.
What is the SMILES notation for methyl 6-(4-aminophenyl)sulfinylhexanoate?
The canonical SMILES for methyl 6-(4-aminophenyl)sulfinylhexanoate is COC(=O)CCCCCS(=O)c1ccc(N)cc1.
What is the InChIKey of methyl 6-(4-aminophenyl)sulfinylhexanoate?
The InChIKey is XQORAADKKJEUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-17-13(15)5-3-2-4-10-18(16)12-8-6-11(14)7-9-12/h6-9H,2-5,10,14H2,1H3.
What are the key properties of methyl 6-(4-aminophenyl)sulfinylhexanoate?
methyl 6-(4-aminophenyl)sulfinylhexanoate has a molecular weight of 269.37 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-aminophenyl)sulfinylhexanoate is sourced from PubChem (CID 11601456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).