5-(N-methoxy-C-methylcarbonimidoyl)thiophene-2-sulfonic acid

C7H9NO4S2 — CID 85401407

IUPAC5-(N-methoxy-C-methylcarbonimidoyl)thiophene-2-sulfonic acid
SMILESCON=C(C)c1ccc(S(=O)(=O)O)s1
InChIInChI=1S/C7H9NO4S2/c1-5(8-12-2)6-3-4-7(13-6)14(9,10)11/h3-4H,1-2H3,(H,9,10,11)
InChIKeyXLPVOTZAAHIJHR-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.37
Rot. Bonds3

About 5-(N-methoxy-C-methylcarbonimidoyl)thiophene-2-sulfonic acid

5-(N-methoxy-C-methylcarbonimidoyl)thiophene-2-sulfonic acid (PubChem CID 85401407) has the molecular formula C7H9NO4S2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 5-(N-methoxy-C-methylcarbonimidoyl)thiophene-2-sulfonic acid.

Molecular Properties

Compound Name5-(N-methoxy-C-methylcarbonimidoyl)thiophene-2-sulfonic acid
PubChem CID85401407
Molecular FormulaC7H9NO4S2
Molecular Weight235.29 g/mol
Exact Mass235.00
IUPAC Name5-(N-methoxy-C-methylcarbonimidoyl)thiophene-2-sulfonic acid
SMILESCON=C(C)c1ccc(S(=O)(=O)O)s1
InChIInChI=1S/C7H9NO4S2/c1-5(8-12-2)6-3-4-7(13-6)14(9,10)11/h3-4H,1-2H3,(H,9,10,11)
InChIKeyXLPVOTZAAHIJHR-UHFFFAOYSA-N
XLogP1.37
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(N-methoxy-C-methylcarbonimidoyl)thiophene-2-sulfonic acid?
The IUPAC name of 5-(N-methoxy-C-methylcarbonimidoyl)thiophene-2-sulfonic acid (CID 85401407) is 5-(N-methoxy-C-methylcarbonimidoyl)thiophene-2-sulfonic acid.
What is the SMILES notation for 5-(N-methoxy-C-methylcarbonimidoyl)thiophene-2-sulfonic acid?
The canonical SMILES for 5-(N-methoxy-C-methylcarbonimidoyl)thiophene-2-sulfonic acid is CON=C(C)c1ccc(S(=O)(=O)O)s1.
What is the InChIKey of 5-(N-methoxy-C-methylcarbonimidoyl)thiophene-2-sulfonic acid?
The InChIKey is XLPVOTZAAHIJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4S2/c1-5(8-12-2)6-3-4-7(13-6)14(9,10)11/h3-4H,1-2H3,(H,9,10,11).
What are the key properties of 5-(N-methoxy-C-methylcarbonimidoyl)thiophene-2-sulfonic acid?
5-(N-methoxy-C-methylcarbonimidoyl)thiophene-2-sulfonic acid has a molecular weight of 235.29 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(N-methoxy-C-methylcarbonimidoyl)thiophene-2-sulfonic acid is sourced from PubChem (CID 85401407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).