methyl 2-[2-(2-nitrophenyl)sulfanylphenyl]acetate

C15H13NO4S — CID 2802869

IUPACmethyl 2-[2-(2-nitrophenyl)sulfanylphenyl]acetate
SMILESCOC(=O)Cc1ccccc1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H13NO4S/c1-20-15(17)10-11-6-2-4-8-13(11)21-14-9-5-3-7-12(14)16(18)19/h2-9H,10H2,1H3
InChIKeyMKGZWRRWVDROPR-UHFFFAOYSA-N
MW303.34 g/mol
LogP3.46
Rot. Bonds5

About methyl 2-[2-(2-nitrophenyl)sulfanylphenyl]acetate

methyl 2-[2-(2-nitrophenyl)sulfanylphenyl]acetate (PubChem CID 2802869) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is methyl 2-[2-(2-nitrophenyl)sulfanylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2-nitrophenyl)sulfanylphenyl]acetate
PubChem CID2802869
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Namemethyl 2-[2-(2-nitrophenyl)sulfanylphenyl]acetate
SMILESCOC(=O)Cc1ccccc1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H13NO4S/c1-20-15(17)10-11-6-2-4-8-13(11)21-14-9-5-3-7-12(14)16(18)19/h2-9H,10H2,1H3
InChIKeyMKGZWRRWVDROPR-UHFFFAOYSA-N
XLogP3.46
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-nitrophenyl)sulfanylphenyl]acetate?
The IUPAC name of methyl 2-[2-(2-nitrophenyl)sulfanylphenyl]acetate (CID 2802869) is methyl 2-[2-(2-nitrophenyl)sulfanylphenyl]acetate.
What is the SMILES notation for methyl 2-[2-(2-nitrophenyl)sulfanylphenyl]acetate?
The canonical SMILES for methyl 2-[2-(2-nitrophenyl)sulfanylphenyl]acetate is COC(=O)Cc1ccccc1Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[2-(2-nitrophenyl)sulfanylphenyl]acetate?
The InChIKey is MKGZWRRWVDROPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c1-20-15(17)10-11-6-2-4-8-13(11)21-14-9-5-3-7-12(14)16(18)19/h2-9H,10H2,1H3.
What are the key properties of methyl 2-[2-(2-nitrophenyl)sulfanylphenyl]acetate?
methyl 2-[2-(2-nitrophenyl)sulfanylphenyl]acetate has a molecular weight of 303.34 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-nitrophenyl)sulfanylphenyl]acetate is sourced from PubChem (CID 2802869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).