methyl 3-amino-4-(4-chlorophenyl)sulfanylbenzoate

C14H12ClNO2S — CID 4547303

IUPACmethyl 3-amino-4-(4-chlorophenyl)sulfanylbenzoate
SMILESCOC(=O)c1ccc(Sc2ccc(Cl)cc2)c(N)c1
InChIInChI=1S/C14H12ClNO2S/c1-18-14(17)9-2-7-13(12(16)8-9)19-11-5-3-10(15)4-6-11/h2-8H,16H2,1H3
InChIKeyRTEDDABNZSWIMZ-UHFFFAOYSA-N
MW293.78 g/mol
LogP3.86
Rot. Bonds3

About methyl 3-amino-4-(4-chlorophenyl)sulfanylbenzoate

methyl 3-amino-4-(4-chlorophenyl)sulfanylbenzoate (PubChem CID 4547303) has the molecular formula C14H12ClNO2S and a molecular weight of 293.78 g/mol. Its IUPAC name is methyl 3-amino-4-(4-chlorophenyl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(4-chlorophenyl)sulfanylbenzoate
PubChem CID4547303
Molecular FormulaC14H12ClNO2S
Molecular Weight293.78 g/mol
Exact Mass293.03
IUPAC Namemethyl 3-amino-4-(4-chlorophenyl)sulfanylbenzoate
SMILESCOC(=O)c1ccc(Sc2ccc(Cl)cc2)c(N)c1
InChIInChI=1S/C14H12ClNO2S/c1-18-14(17)9-2-7-13(12(16)8-9)19-11-5-3-10(15)4-6-11/h2-8H,16H2,1H3
InChIKeyRTEDDABNZSWIMZ-UHFFFAOYSA-N
XLogP3.86
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(4-chlorophenyl)sulfanylbenzoate?
The IUPAC name of methyl 3-amino-4-(4-chlorophenyl)sulfanylbenzoate (CID 4547303) is methyl 3-amino-4-(4-chlorophenyl)sulfanylbenzoate.
What is the SMILES notation for methyl 3-amino-4-(4-chlorophenyl)sulfanylbenzoate?
The canonical SMILES for methyl 3-amino-4-(4-chlorophenyl)sulfanylbenzoate is COC(=O)c1ccc(Sc2ccc(Cl)cc2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-(4-chlorophenyl)sulfanylbenzoate?
The InChIKey is RTEDDABNZSWIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2S/c1-18-14(17)9-2-7-13(12(16)8-9)19-11-5-3-10(15)4-6-11/h2-8H,16H2,1H3.
What are the key properties of methyl 3-amino-4-(4-chlorophenyl)sulfanylbenzoate?
methyl 3-amino-4-(4-chlorophenyl)sulfanylbenzoate has a molecular weight of 293.78 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(4-chlorophenyl)sulfanylbenzoate is sourced from PubChem (CID 4547303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).