methyl 4-(2-methylphenyl)sulfanyl-3-nitrobenzoate

C15H13NO4S — CID 720680

IUPACmethyl 4-(2-methylphenyl)sulfanyl-3-nitrobenzoate
SMILESCOC(=O)c1ccc(Sc2ccccc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13NO4S/c1-10-5-3-4-6-13(10)21-14-8-7-11(15(17)20-2)9-12(14)16(18)19/h3-9H,1-2H3
InChIKeyJYUIGHULZMFAPH-UHFFFAOYSA-N
MW303.34 g/mol
LogP3.84
Rot. Bonds4

About methyl 4-(2-methylphenyl)sulfanyl-3-nitrobenzoate

methyl 4-(2-methylphenyl)sulfanyl-3-nitrobenzoate (PubChem CID 720680) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is methyl 4-(2-methylphenyl)sulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-(2-methylphenyl)sulfanyl-3-nitrobenzoate
PubChem CID720680
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Namemethyl 4-(2-methylphenyl)sulfanyl-3-nitrobenzoate
SMILESCOC(=O)c1ccc(Sc2ccccc2C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13NO4S/c1-10-5-3-4-6-13(10)21-14-8-7-11(15(17)20-2)9-12(14)16(18)19/h3-9H,1-2H3
InChIKeyJYUIGHULZMFAPH-UHFFFAOYSA-N
XLogP3.84
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.84
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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Related Compounds

3-Amino-4-[(2-carboxyphenyl)thio]benzoic acid
CID 3534238
2-[(2-Nitrophenyl)sulfanyl]benzoic acid
CID 376978
4-[(4-Methylphenyl)sulfanyl]-3-nitrobenzoic acid
CID 706203
2-{[2,6-Dinitro-4-(trifluoromethyl)phenyl]thio}benzoic acid
CID 2803887
4-[(Carboxymethyl)sulfanyl]-3-nitrobenzoic acid
CID 689076
Methyl 4-(cyclohexylthio)-3-nitrobenzoate
CID 726125
Methyl 3-amino-4-(4-fluorophenyl)sulfanylbenzoate
CID 3422179
Methyl 4-{[2-(4-methylpiperidin-1-yl)-2-oxoethyl]thio}-3-nitrobenzoate
CID 3635322
4-[[2-(Cyclohexylamino)-2-oxoethyl]thio]-3-nitrobenzoic acid methyl ester
CID 4615989
Methyl 4-{[2-(benzylamino)-2-oxoethyl]thio}-3-nitrobenzoate
CID 4615996
Methyl 4-[(4-nitrophenyl)sulfonyl]benzoate
CID 3256609
2-(5-Methylthiophen-2-yl)-2-oxoethyl 3-nitrobenzoate
CID 9503502

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methylphenyl)sulfanyl-3-nitrobenzoate?
The IUPAC name of methyl 4-(2-methylphenyl)sulfanyl-3-nitrobenzoate (CID 720680) is methyl 4-(2-methylphenyl)sulfanyl-3-nitrobenzoate.
What is the SMILES notation for methyl 4-(2-methylphenyl)sulfanyl-3-nitrobenzoate?
The canonical SMILES for methyl 4-(2-methylphenyl)sulfanyl-3-nitrobenzoate is COC(=O)c1ccc(Sc2ccccc2C)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-(2-methylphenyl)sulfanyl-3-nitrobenzoate?
The InChIKey is JYUIGHULZMFAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c1-10-5-3-4-6-13(10)21-14-8-7-11(15(17)20-2)9-12(14)16(18)19/h3-9H,1-2H3.
What are the key properties of methyl 4-(2-methylphenyl)sulfanyl-3-nitrobenzoate?
methyl 4-(2-methylphenyl)sulfanyl-3-nitrobenzoate has a molecular weight of 303.34 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methylphenyl)sulfanyl-3-nitrobenzoate is sourced from PubChem (CID 720680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).