methyl 2-methoxy-5-(4-nitrophenyl)sulfanylbenzoate

C15H13NO5S — CID 91878933

IUPACmethyl 2-methoxy-5-(4-nitrophenyl)sulfanylbenzoate
SMILESCOC(=O)c1cc(Sc2ccc([N+](=O)[O-])cc2)ccc1OC
InChIInChI=1S/C15H13NO5S/c1-20-14-8-7-12(9-13(14)15(17)21-2)22-11-5-3-10(4-6-11)16(18)19/h3-9H,1-2H3
InChIKeyHVUOZMQYFQJHIU-UHFFFAOYSA-N
MW319.34 g/mol
LogP3.54
Rot. Bonds5

About methyl 2-methoxy-5-(4-nitrophenyl)sulfanylbenzoate

methyl 2-methoxy-5-(4-nitrophenyl)sulfanylbenzoate (PubChem CID 91878933) has the molecular formula C15H13NO5S and a molecular weight of 319.34 g/mol. Its IUPAC name is methyl 2-methoxy-5-(4-nitrophenyl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-5-(4-nitrophenyl)sulfanylbenzoate
PubChem CID91878933
Molecular FormulaC15H13NO5S
Molecular Weight319.34 g/mol
Exact Mass319.05
IUPAC Namemethyl 2-methoxy-5-(4-nitrophenyl)sulfanylbenzoate
SMILESCOC(=O)c1cc(Sc2ccc([N+](=O)[O-])cc2)ccc1OC
InChIInChI=1S/C15H13NO5S/c1-20-14-8-7-12(9-13(14)15(17)21-2)22-11-5-3-10(4-6-11)16(18)19/h3-9H,1-2H3
InChIKeyHVUOZMQYFQJHIU-UHFFFAOYSA-N
XLogP3.54
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

methyl 2-methoxy-5-(4-nitrophenyl)benzoate
CID 69207939
2-iodo-1-methoxy-4-(4-nitrophenyl)sulfanylbenzene
CID 91878929
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
methyl 2-methoxy-5-[2-(4-nitrophenyl)-2-oxoethyl]benzoate
CID 165436392
methyl 5-iodo-2-(4-nitrophenyl)sulfanylbenzoate
CID 91877768
methyl 2-methoxy-5-[(4-nitrophenoxy)carbonylamino]benzoate
CID 58572101
propan-2-yl 2-methoxy-5-nitrobenzoate
CID 112722997
5-methoxycarbonyl-2-(4-nitrophenyl)sulfanylbenzoic acid
CID 91879370
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
5-(3-carbonochloridoyl-4-methoxyphenyl)sulfanyl-2-methoxybenzoyl chloride
CID 10714255
methyl 2-(4-cyanophenyl)sulfanyl-5-nitrobenzoate
CID 91878202
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-(4-nitrophenyl)sulfanylbenzoate?
The IUPAC name of methyl 2-methoxy-5-(4-nitrophenyl)sulfanylbenzoate (CID 91878933) is methyl 2-methoxy-5-(4-nitrophenyl)sulfanylbenzoate.
What is the SMILES notation for methyl 2-methoxy-5-(4-nitrophenyl)sulfanylbenzoate?
The canonical SMILES for methyl 2-methoxy-5-(4-nitrophenyl)sulfanylbenzoate is COC(=O)c1cc(Sc2ccc([N+](=O)[O-])cc2)ccc1OC.
What is the InChIKey of methyl 2-methoxy-5-(4-nitrophenyl)sulfanylbenzoate?
The InChIKey is HVUOZMQYFQJHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5S/c1-20-14-8-7-12(9-13(14)15(17)21-2)22-11-5-3-10(4-6-11)16(18)19/h3-9H,1-2H3.
What are the key properties of methyl 2-methoxy-5-(4-nitrophenyl)sulfanylbenzoate?
methyl 2-methoxy-5-(4-nitrophenyl)sulfanylbenzoate has a molecular weight of 319.34 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-5-(4-nitrophenyl)sulfanylbenzoate is sourced from PubChem (CID 91878933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).