methyl 3-[2-(tert-butylsulfinyliminomethyl)-4-methoxyphenyl]benzoate

C20H23NO4S — CID 142451651

IUPACmethyl 3-[2-(tert-butylsulfinyliminomethyl)-4-methoxyphenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(OC)cc2C=NS(=O)C(C)(C)C)c1
InChIInChI=1S/C20H23NO4S/c1-20(2,3)26(23)21-13-16-12-17(24-4)9-10-18(16)14-7-6-8-15(11-14)19(22)25-5/h6-13H,1-5H3
InChIKeyALECVPFLMLBZSB-UHFFFAOYSA-N
MW373.47 g/mol
LogP4.03
Rot. Bonds5

About methyl 3-[2-(tert-butylsulfinyliminomethyl)-4-methoxyphenyl]benzoate

methyl 3-[2-(tert-butylsulfinyliminomethyl)-4-methoxyphenyl]benzoate (PubChem CID 142451651) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is methyl 3-[2-(tert-butylsulfinyliminomethyl)-4-methoxyphenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(tert-butylsulfinyliminomethyl)-4-methoxyphenyl]benzoate
PubChem CID142451651
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Namemethyl 3-[2-(tert-butylsulfinyliminomethyl)-4-methoxyphenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(OC)cc2C=NS(=O)C(C)(C)C)c1
InChIInChI=1S/C20H23NO4S/c1-20(2,3)26(23)21-13-16-12-17(24-4)9-10-18(16)14-7-6-8-15(11-14)19(22)25-5/h6-13H,1-5H3
InChIKeyALECVPFLMLBZSB-UHFFFAOYSA-N
XLogP4.03
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-4-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 171337611
methyl 3-fluoro-4-(3-methoxyphenyl)benzoate
CID 75488340
N-[(3-chloro-2-methoxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 171337639
5-methoxy-2-(3-methylphenyl)benzaldehyde
CID 90346664
(E)-3-[2-(3-methoxycarbonylphenyl)phenyl]prop-2-enoic acid
CID 170872377
methyl 3-(2-ethynylphenyl)benzoate
CID 175646821
methyl 3-(2-fluoro-5-methylphenyl)benzoate
CID 75488323
dimethyl 5-[(2-hydroxy-5-methoxyphenyl)methylideneamino]benzene-1,3-dicarboxylate
CID 135595457
methyl 3-(6-methoxy-4-oxo-1,3-benzoxazin-2-yl)benzoate
CID 67890566
2-methoxy-3-(3-methoxycarbonylphenyl)benzoic acid
CID 53227096
CID 159558349
CID 159558349
CID 70265363
CID 70265363

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(tert-butylsulfinyliminomethyl)-4-methoxyphenyl]benzoate?
The IUPAC name of methyl 3-[2-(tert-butylsulfinyliminomethyl)-4-methoxyphenyl]benzoate (CID 142451651) is methyl 3-[2-(tert-butylsulfinyliminomethyl)-4-methoxyphenyl]benzoate.
What is the SMILES notation for methyl 3-[2-(tert-butylsulfinyliminomethyl)-4-methoxyphenyl]benzoate?
The canonical SMILES for methyl 3-[2-(tert-butylsulfinyliminomethyl)-4-methoxyphenyl]benzoate is COC(=O)c1cccc(-c2ccc(OC)cc2C=NS(=O)C(C)(C)C)c1.
What is the InChIKey of methyl 3-[2-(tert-butylsulfinyliminomethyl)-4-methoxyphenyl]benzoate?
The InChIKey is ALECVPFLMLBZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-20(2,3)26(23)21-13-16-12-17(24-4)9-10-18(16)14-7-6-8-15(11-14)19(22)25-5/h6-13H,1-5H3.
What are the key properties of methyl 3-[2-(tert-butylsulfinyliminomethyl)-4-methoxyphenyl]benzoate?
methyl 3-[2-(tert-butylsulfinyliminomethyl)-4-methoxyphenyl]benzoate has a molecular weight of 373.47 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(tert-butylsulfinyliminomethyl)-4-methoxyphenyl]benzoate is sourced from PubChem (CID 142451651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).