methyl 5-[3-[[(S)-methylsulfinyl]methyl]-5-nitrophenoxy]pentanoate

C14H19NO6S — CID 135346558

IUPACmethyl 5-[3-[[(S)-methylsulfinyl]methyl]-5-nitrophenoxy]pentanoate
SMILESCOC(=O)CCCCOc1cc(C[S@](C)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H19NO6S/c1-20-14(16)5-3-4-6-21-13-8-11(10-22(2)19)7-12(9-13)15(17)18/h7-9H,3-6,10H2,1-2H3/t22-/m0/s1
InChIKeyQYZXRSNJLXTODE-QFIPXVFZSA-N
MW329.37 g/mol
LogP2.20
Rot. Bonds9

About methyl 5-[3-[[(S)-methylsulfinyl]methyl]-5-nitrophenoxy]pentanoate

methyl 5-[3-[[(S)-methylsulfinyl]methyl]-5-nitrophenoxy]pentanoate (PubChem CID 135346558) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is methyl 5-[3-[[(S)-methylsulfinyl]methyl]-5-nitrophenoxy]pentanoate.

Molecular Properties

Compound Namemethyl 5-[3-[[(S)-methylsulfinyl]methyl]-5-nitrophenoxy]pentanoate
PubChem CID135346558
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Namemethyl 5-[3-[[(S)-methylsulfinyl]methyl]-5-nitrophenoxy]pentanoate
SMILESCOC(=O)CCCCOc1cc(C[S@](C)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H19NO6S/c1-20-14(16)5-3-4-6-21-13-8-11(10-22(2)19)7-12(9-13)15(17)18/h7-9H,3-6,10H2,1-2H3/t22-/m0/s1
InChIKeyQYZXRSNJLXTODE-QFIPXVFZSA-N
XLogP2.20
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 10-(4-nitrophenoxy)decanoate
CID 100972359
methyl 3-(3-bromo-5-nitrophenoxy)propanoate
CID 103588445
[3-(2-methoxyethoxy)-5-nitrophenyl]methanol
CID 177331610
methyl 5-(4-chloro-3-nitrophenoxy)pentanoate
CID 161486740
methyl 2-[(2-methoxy-2-oxoethyl)-(3-nitro-5-octadecoxybenzoyl)amino]acetate
CID 19091793
3-(3-methoxy-5-nitrophenoxy)propan-1-ol
CID 178030483
methyl 11-(4-iodophenoxy)undecanoate
CID 58773804
methane;6-(4-nitrophenoxy)hexanoyl chloride;(4-nitrophenyl) 6-(4-nitrophenoxy)hexanoate
CID 157292792
methyl 7-[3-(bromomethyl)phenoxy]heptanoate
CID 169093591
methyl 2-(methylsulfinylmethyl)-5-nitrobenzoate
CID 171778163
methyl 3-(3-methoxy-5-nitroanilino)propanoate
CID 80724595
ethane;methyl 4-(3,4,5-trimethylphenoxy)butanoate
CID 156857087

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[[(S)-methylsulfinyl]methyl]-5-nitrophenoxy]pentanoate?
The IUPAC name of methyl 5-[3-[[(S)-methylsulfinyl]methyl]-5-nitrophenoxy]pentanoate (CID 135346558) is methyl 5-[3-[[(S)-methylsulfinyl]methyl]-5-nitrophenoxy]pentanoate.
What is the SMILES notation for methyl 5-[3-[[(S)-methylsulfinyl]methyl]-5-nitrophenoxy]pentanoate?
The canonical SMILES for methyl 5-[3-[[(S)-methylsulfinyl]methyl]-5-nitrophenoxy]pentanoate is COC(=O)CCCCOc1cc(C[S@](C)=O)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 5-[3-[[(S)-methylsulfinyl]methyl]-5-nitrophenoxy]pentanoate?
The InChIKey is QYZXRSNJLXTODE-QFIPXVFZSA-N. The full InChI is InChI=1S/C14H19NO6S/c1-20-14(16)5-3-4-6-21-13-8-11(10-22(2)19)7-12(9-13)15(17)18/h7-9H,3-6,10H2,1-2H3/t22-/m0/s1.
What are the key properties of methyl 5-[3-[[(S)-methylsulfinyl]methyl]-5-nitrophenoxy]pentanoate?
methyl 5-[3-[[(S)-methylsulfinyl]methyl]-5-nitrophenoxy]pentanoate has a molecular weight of 329.37 g/mol, XLogP of 2.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[[(S)-methylsulfinyl]methyl]-5-nitrophenoxy]pentanoate is sourced from PubChem (CID 135346558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).