5-methoxycarbonyl-1-methylpyrrole-3-sulfinic acid

C7H9NO4S — CID 165449442

IUPAC5-methoxycarbonyl-1-methylpyrrole-3-sulfinic acid
SMILESCOC(=O)c1cc(S(=O)O)cn1C
InChIInChI=1S/C7H9NO4S/c1-8-4-5(13(10)11)3-6(8)7(9)12-2/h3-4H,1-2H3,(H,10,11)
InChIKeyZODMWIOLEJGABY-UHFFFAOYSA-N
MW203.22 g/mol
LogP0.39
Rot. Bonds2

About 5-methoxycarbonyl-1-methylpyrrole-3-sulfinic acid

5-methoxycarbonyl-1-methylpyrrole-3-sulfinic acid (PubChem CID 165449442) has the molecular formula C7H9NO4S and a molecular weight of 203.22 g/mol. Its IUPAC name is 5-methoxycarbonyl-1-methylpyrrole-3-sulfinic acid.

Molecular Properties

Compound Name5-methoxycarbonyl-1-methylpyrrole-3-sulfinic acid
PubChem CID165449442
Molecular FormulaC7H9NO4S
Molecular Weight203.22 g/mol
Exact Mass203.03
IUPAC Name5-methoxycarbonyl-1-methylpyrrole-3-sulfinic acid
SMILESCOC(=O)c1cc(S(=O)O)cn1C
InChIInChI=1S/C7H9NO4S/c1-8-4-5(13(10)11)3-6(8)7(9)12-2/h3-4H,1-2H3,(H,10,11)
InChIKeyZODMWIOLEJGABY-UHFFFAOYSA-N
XLogP0.39
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-methoxycarbonyl-1-methylpyrrole-3-sulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-methyl-4-(4-methylphenyl)pyrrole-2-carboxylate
CID 58326664
methyl 4-(4-hydroxyphenyl)-1-methylpyrrole-2-carboxylate
CID 117223159
2-(5-methoxycarbonyl-1-methylpyrrol-3-yl)acetic acid
CID 83670551
methyl 4-[2-(4-amino-1-methylpyrrol-2-yl)-2-oxoethyl]-1-methylpyrrole-2-carboxylate
CID 58357323
methyl 4-(3-hydroxyphenyl)-1-methylpyrrole-2-carboxylate
CID 56712674
(E)-3-(5-methoxycarbonyl-1-methylpyrrol-3-yl)-2-methylprop-2-enoic acid
CID 170873385
methyl 1-methyl-4-(2-methylphenyl)pyrrole-2-carboxylate
CID 117222454
4-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid
CID 171713576
2-[[(5-methoxycarbonyl-1-methylpyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122128008
methyl 4-[[4-[[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 147658735
methyl 4-(2-aminobutyl)-1-methylpyrrole-2-carboxylate
CID 170888773
methyl 4-[(carbamoylhydrazinylidene)methyl]-1-methylpyrrole-2-carboxylate
CID 2741961

Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonyl-1-methylpyrrole-3-sulfinic acid?
The IUPAC name of 5-methoxycarbonyl-1-methylpyrrole-3-sulfinic acid (CID 165449442) is 5-methoxycarbonyl-1-methylpyrrole-3-sulfinic acid.
What is the SMILES notation for 5-methoxycarbonyl-1-methylpyrrole-3-sulfinic acid?
The canonical SMILES for 5-methoxycarbonyl-1-methylpyrrole-3-sulfinic acid is COC(=O)c1cc(S(=O)O)cn1C.
What is the InChIKey of 5-methoxycarbonyl-1-methylpyrrole-3-sulfinic acid?
The InChIKey is ZODMWIOLEJGABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4S/c1-8-4-5(13(10)11)3-6(8)7(9)12-2/h3-4H,1-2H3,(H,10,11).
What are the key properties of 5-methoxycarbonyl-1-methylpyrrole-3-sulfinic acid?
5-methoxycarbonyl-1-methylpyrrole-3-sulfinic acid has a molecular weight of 203.22 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonyl-1-methylpyrrole-3-sulfinic acid is sourced from PubChem (CID 165449442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).