methyl 2-(methylsulfinylmethyl)-5-nitrobenzoate

C10H11NO5S — CID 171778163

IUPACmethyl 2-(methylsulfinylmethyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1CS(C)=O
InChIInChI=1S/C10H11NO5S/c1-16-10(12)9-5-8(11(13)14)4-3-7(9)6-17(2)15/h3-5H,6H2,1-2H3
InChIKeyZWCFEQCEBWJXQN-UHFFFAOYSA-N
MW257.27 g/mol
LogP1.26
Rot. Bonds4

About methyl 2-(methylsulfinylmethyl)-5-nitrobenzoate

methyl 2-(methylsulfinylmethyl)-5-nitrobenzoate (PubChem CID 171778163) has the molecular formula C10H11NO5S and a molecular weight of 257.27 g/mol. Its IUPAC name is methyl 2-(methylsulfinylmethyl)-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-(methylsulfinylmethyl)-5-nitrobenzoate
PubChem CID171778163
Molecular FormulaC10H11NO5S
Molecular Weight257.27 g/mol
Exact Mass257.04
IUPAC Namemethyl 2-(methylsulfinylmethyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1CS(C)=O
InChIInChI=1S/C10H11NO5S/c1-16-10(12)9-5-8(11(13)14)4-3-7(9)6-17(2)15/h3-5H,6H2,1-2H3
InChIKeyZWCFEQCEBWJXQN-UHFFFAOYSA-N
XLogP1.26
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 51.26
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

methyl 2-ethyl-5-nitrobenzoate
CID 54220219
sodium;hydride;(2-methoxycarbonyl-4-nitrophenyl)methanesulfonic acid
CID 173350618
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
methyl 2-[3-(2-aminoethylamino)propyl]-5-nitrobenzoate
CID 87779834
methyl 2-tert-butyl-5-nitrobenzoate
CID 20815738
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
methyl 2-(2-methyl-4-nitrophenyl)acetate
CID 10081813
[2-methyl-1-[2-(methylsulfinylmethyl)-4-nitrophenoxy]propan-2-yl] carbamate
CID 174949637
methyl 2-[2-(4-nitrophenyl)acetyl]benzoate
CID 71393749
methyl 2-(2-benzoyl-4-nitrophenyl)acetate
CID 58437932
dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
CID 154210307
methyl 2-bromo-3-(bromomethyl)-5-nitrobenzoate
CID 171023080

Frequently Asked Questions

What is the IUPAC name of methyl 2-(methylsulfinylmethyl)-5-nitrobenzoate?
The IUPAC name of methyl 2-(methylsulfinylmethyl)-5-nitrobenzoate (CID 171778163) is methyl 2-(methylsulfinylmethyl)-5-nitrobenzoate.
What is the SMILES notation for methyl 2-(methylsulfinylmethyl)-5-nitrobenzoate?
The canonical SMILES for methyl 2-(methylsulfinylmethyl)-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])ccc1CS(C)=O.
What is the InChIKey of methyl 2-(methylsulfinylmethyl)-5-nitrobenzoate?
The InChIKey is ZWCFEQCEBWJXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5S/c1-16-10(12)9-5-8(11(13)14)4-3-7(9)6-17(2)15/h3-5H,6H2,1-2H3.
What are the key properties of methyl 2-(methylsulfinylmethyl)-5-nitrobenzoate?
methyl 2-(methylsulfinylmethyl)-5-nitrobenzoate has a molecular weight of 257.27 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methylsulfinylmethyl)-5-nitrobenzoate is sourced from PubChem (CID 171778163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).