methyl 3-amino-2-(3,4-dichlorophenyl)sulfanylbenzoate

C14H11Cl2NO2S — CID 115935997

IUPACmethyl 3-amino-2-(3,4-dichlorophenyl)sulfanylbenzoate
SMILESCOC(=O)c1cccc(N)c1Sc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H11Cl2NO2S/c1-19-14(18)9-3-2-4-12(17)13(9)20-8-5-6-10(15)11(16)7-8/h2-7H,17H2,1H3
InChIKeyOXMPHYAPFYFIIH-UHFFFAOYSA-N
MW328.22 g/mol
LogP4.51
Rot. Bonds3

About methyl 3-amino-2-(3,4-dichlorophenyl)sulfanylbenzoate

methyl 3-amino-2-(3,4-dichlorophenyl)sulfanylbenzoate (PubChem CID 115935997) has the molecular formula C14H11Cl2NO2S and a molecular weight of 328.22 g/mol. Its IUPAC name is methyl 3-amino-2-(3,4-dichlorophenyl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(3,4-dichlorophenyl)sulfanylbenzoate
PubChem CID115935997
Molecular FormulaC14H11Cl2NO2S
Molecular Weight328.22 g/mol
Exact Mass326.99
IUPAC Namemethyl 3-amino-2-(3,4-dichlorophenyl)sulfanylbenzoate
SMILESCOC(=O)c1cccc(N)c1Sc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H11Cl2NO2S/c1-19-14(18)9-3-2-4-12(17)13(9)20-8-5-6-10(15)11(16)7-8/h2-7H,17H2,1H3
InChIKeyOXMPHYAPFYFIIH-UHFFFAOYSA-N
XLogP4.51
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.22
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-2-(4-chlorophenyl)sulfanylbenzoate
CID 112579969
methyl 3-amino-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)benzoate
CID 115935930
ethyl 3-amino-2-(3,4-dimethylphenyl)sulfanylbenzoate
CID 115935917
methyl 3-amino-2-(1,3,4-thiadiazol-2-ylsulfanyl)benzoate
CID 112580023
2-(3,4-dichlorophenyl)sulfanyl-3-methylbenzoic acid
CID 107112700
methyl 5-amino-3-chloro-2-(3-methoxyphenyl)sulfanylbenzoate
CID 107198403
methyl 3-amino-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 115935974
methyl 3-amino-2-(1,3-benzoxazol-2-ylsulfanyl)benzoate
CID 115935922
3-amino-2-(4-methoxyphenyl)sulfanylbenzamide
CID 112580007
methyl 2-[(4-amino-3-chlorophenyl)sulfanylmethyl]benzoate
CID 82975768
methyl 3-amino-2-(2,6-dichloroanilino)benzoate
CID 115935177
methyl 5-(4-bromophenyl)sulfanyl-2-chlorobenzoate
CID 91876694

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(3,4-dichlorophenyl)sulfanylbenzoate?
The IUPAC name of methyl 3-amino-2-(3,4-dichlorophenyl)sulfanylbenzoate (CID 115935997) is methyl 3-amino-2-(3,4-dichlorophenyl)sulfanylbenzoate.
What is the SMILES notation for methyl 3-amino-2-(3,4-dichlorophenyl)sulfanylbenzoate?
The canonical SMILES for methyl 3-amino-2-(3,4-dichlorophenyl)sulfanylbenzoate is COC(=O)c1cccc(N)c1Sc1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 3-amino-2-(3,4-dichlorophenyl)sulfanylbenzoate?
The InChIKey is OXMPHYAPFYFIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO2S/c1-19-14(18)9-3-2-4-12(17)13(9)20-8-5-6-10(15)11(16)7-8/h2-7H,17H2,1H3.
What are the key properties of methyl 3-amino-2-(3,4-dichlorophenyl)sulfanylbenzoate?
methyl 3-amino-2-(3,4-dichlorophenyl)sulfanylbenzoate has a molecular weight of 328.22 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(3,4-dichlorophenyl)sulfanylbenzoate is sourced from PubChem (CID 115935997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).